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5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

CAS: 1314400-72-0

Formula: C6H4F3NO2

SMILES: OC(=O)C1=CC=C(N1)C(F)(F)F

IUPAC: 5-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

InChI: InChI=1S/C6H4F3NO2/c7-6(8,9)4-2-1-3(10-4)5(11)12/h1-2,10H,(H,11,12)

Composition: C (40.24%), H (2.25%), F (31.82%), N (7.82%), O (17.87%)

Molar Mass: 179.098

Atom Count: 16

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 179.019412862
Formal Charge 0
FSP3 0.17
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 2
InChIKey WYSJKCJUZUYPGO-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 33.8
Topological Polar Surface Area 53.09
Polarizability 11.98
Ring Count 1
Rotatable Bond Count 2

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90% <5 Days 1314400-72-0 $359.39-$1,056.72$359.39$692.29$1,056.72
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