N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline

C14H9ClF5N — CID 114487520

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
SMILESFc1ccc(NCc2cccc(Cl)c2F)cc1C(F)(F)F
InChIInChI=1S/C14H9ClF5N/c15-11-3-1-2-8(13(11)17)7-21-9-4-5-12(16)10(6-9)14(18,19)20/h1-6,21H,7H2
InChIKeyZVBZCTCMBUPWGS-UHFFFAOYSA-N
MW321.68 g/mol
LogP5.25
Rot. Bonds3

About N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline

N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline (PubChem CID 114487520) has the molecular formula C14H9ClF5N and a molecular weight of 321.68 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
PubChem CID114487520
Molecular FormulaC14H9ClF5N
Molecular Weight321.68 g/mol
Exact Mass321.03
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
SMILESFc1ccc(NCc2cccc(Cl)c2F)cc1C(F)(F)F
InChIInChI=1S/C14H9ClF5N/c15-11-3-1-2-8(13(11)17)7-21-9-4-5-12(16)10(6-9)14(18,19)20/h1-6,21H,7H2
InChIKeyZVBZCTCMBUPWGS-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-[(2,3-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43245776
N-[(2-bromo-5-chlorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66158601
2-chloro-6-[[4-chloro-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951042
N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63454905
4-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 114841520
N-[(2-chloro-3-fluorophenyl)methyl]-3,4-difluoroaniline
CID 112651786
2-chloro-4-[(3-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 115658600
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683
N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
1-(3-chloro-2-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 115656735
2,4,6-trichloro-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487265
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 43245814

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline (CID 114487520) is N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline is Fc1ccc(NCc2cccc(Cl)c2F)cc1C(F)(F)F.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The InChIKey is ZVBZCTCMBUPWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF5N/c15-11-3-1-2-8(13(11)17)7-21-9-4-5-12(16)10(6-9)14(18,19)20/h1-6,21H,7H2.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline has a molecular weight of 321.68 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 114487520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).