3-chloro-4-fluoro-N-{[3-(3-methylbutoxy)phenyl]methyl}aniline

3-chloro-4-fluoro-N-{[3-(3-methylbutoxy)phenyl]methyl}aniline

CAS: 1040685-60-6

Formula: C18H21ClFNO

SMILES: CC(C)CCOC1=CC=CC(CNC2=CC(Cl)=C(F)C=C2)=C1

IUPAC: 3-chloro-4-fluoro-N-{[3-(3-methylbutoxy)phenyl]methyl}aniline

InChI: InChI=1S/C18H21ClFNO/c1-13(2)8-9-22-16-5-3-4-14(10-16)12-21-15-6-7-18(20)17(19)11-15/h3-7,10-11,13,21H,8-9,12H2,1-2H3

Composition: C (67.18%), H (6.58%), Cl (11.02%), F (5.90%), N (4.35%), O (4.97%)

Molar Mass: 321.82

Atom Count: 43

Heavy Atom Count: 22

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	321.1295702
Formal Charge	0
FSP3	0.33
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	HIFOQYZROOBQMF-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	90.77
Topological Polar Surface Area	21.26
Polarizability	34.33
Ring Count	2
Rotatable Bond Count	7

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