4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline

C15H13ClF3N — CID 29045449

IUPAC4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
SMILESCc1ccccc1CNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H13ClF3N/c1-10-4-2-3-5-11(10)9-20-14-7-6-12(16)8-13(14)15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyYMIGSGXPYUPJGU-UHFFFAOYSA-N
MW299.72 g/mol
LogP5.28
Rot. Bonds3

About 4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline

4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 29045449) has the molecular formula C15H13ClF3N and a molecular weight of 299.72 g/mol. Its IUPAC name is 4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
PubChem CID29045449
Molecular FormulaC15H13ClF3N
Molecular Weight299.72 g/mol
Exact Mass299.07
IUPAC Name4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
SMILESCc1ccccc1CNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H13ClF3N/c1-10-4-2-3-5-11(10)9-20-14-7-6-12(16)8-13(14)15(17,18)19/h2-8,20H,9H2,1H3
InChIKeyYMIGSGXPYUPJGU-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.72
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 63419212
N-[(2-aminophenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66385827
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2-methylphenyl)acetamide
CID 17168115
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 79579300
5-chloro-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 43385725
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-(trifluoromethyl)aniline
CID 66473781
4-chloro-N-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28548305
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 108894207
4-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 62742684
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28877405
5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-fluoroaniline
CID 55198647

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline (CID 29045449) is 4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline is Cc1ccccc1CNc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is YMIGSGXPYUPJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N/c1-10-4-2-3-5-11(10)9-20-14-7-6-12(16)8-13(14)15(17,18)19/h2-8,20H,9H2,1H3.
What are the key properties of 4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline?
4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 299.72 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 29045449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).