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

C15H12ClF4N — CID 63645341

IUPAC4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ccc(CNc2ccc(Cl)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C15H12ClF4N/c1-9-2-3-10(6-14(9)17)8-21-11-4-5-13(16)12(7-11)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyAFZUMVLUKBVLGR-UHFFFAOYSA-N
MW317.71 g/mol
LogP5.42
Rot. Bonds3

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

4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 63645341) has the molecular formula C15H12ClF4N and a molecular weight of 317.71 g/mol. Its IUPAC name is 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
PubChem CID63645341
Molecular FormulaC15H12ClF4N
Molecular Weight317.71 g/mol
Exact Mass317.06
IUPAC Name4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ccc(CNc2ccc(Cl)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C15H12ClF4N/c1-9-2-3-10(6-14(9)17)8-21-11-4-5-13(16)12(7-11)15(18,19)20/h2-7,21H,8H2,1H3
InChIKeyAFZUMVLUKBVLGR-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.71
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-fluorophenol
CID 107685350
N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63454905
2-chloro-5-[(3-fluoro-4-methylphenyl)methylamino]benzamide
CID 63646371
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423206
4-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645330
N-[(3,4-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764440
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile
CID 43034901
4-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 114841520
3,5-difluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 55245178
4-bromo-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylaniline
CID 63645668
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline (CID 63645341) is 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline is Cc1ccc(CNc2ccc(Cl)c(C(F)(F)F)c2)cc1F.
What is the InChIKey of 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is AFZUMVLUKBVLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N/c1-9-2-3-10(6-14(9)17)8-21-11-4-5-13(16)12(7-11)15(18,19)20/h2-7,21H,8H2,1H3.
What are the key properties of 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline?
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 317.71 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 63645341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).