2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene

2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene

CAS: 16588-75-3

Formula: C9H6F3NO2

SMILES: COC1=CC=C(C=C1N=C=O)C(F)(F)F

IUPAC: 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene

InChI: InChI=1S/C9H6F3NO2/c1-15-8-3-2-6(9(10,11)12)4-7(8)13-5-14/h2-4H,1H3

Composition: C (49.78%), H (2.79%), F (26.25%), N (6.45%), O (14.74%)

Molar Mass: 217.147

Atom Count: 21

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	217.035062926
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	YMQVJIXUIXHEGG-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.57
Topological Polar Surface Area	38.66
Polarizability	16.53
Ring Count	1
Rotatable Bond Count	3

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