2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline

C15H12ClF4N — CID 63417776

IUPAC2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1cc(CNc2cc(C(F)(F)F)ccc2Cl)ccc1F
InChIInChI=1S/C15H12ClF4N/c1-9-6-10(2-5-13(9)17)8-21-14-7-11(15(18,19)20)3-4-12(14)16/h2-7,21H,8H2,1H3
InChIKeyNKXSAGONBCOZRQ-UHFFFAOYSA-N
MW317.71 g/mol
LogP5.42
Rot. Bonds3

About 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline

2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 63417776) has the molecular formula C15H12ClF4N and a molecular weight of 317.71 g/mol. Its IUPAC name is 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
PubChem CID63417776
Molecular FormulaC15H12ClF4N
Molecular Weight317.71 g/mol
Exact Mass317.06
IUPAC Name2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1cc(CNc2cc(C(F)(F)F)ccc2Cl)ccc1F
InChIInChI=1S/C15H12ClF4N/c1-9-6-10(2-5-13(9)17)8-21-14-7-11(15(18,19)20)3-4-12(14)16/h2-7,21H,8H2,1H3
InChIKeyNKXSAGONBCOZRQ-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

N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
CID 63463408
2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 28542855
2,5-dichloro-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43757200
4-chloro-2-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120578
2-chloro-N-[(2,5-difluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 43312527
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylaniline
CID 63419437
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline
CID 105401243
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-methylaniline
CID 114251741
2,5-difluoro-N-[(4-fluoro-3-methylphenyl)methyl]-4-methylaniline
CID 103585043
2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 104726294
2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 115982770

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline (CID 63417776) is 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline is Cc1cc(CNc2cc(C(F)(F)F)ccc2Cl)ccc1F.
What is the InChIKey of 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is NKXSAGONBCOZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF4N/c1-9-6-10(2-5-13(9)17)8-21-14-7-11(15(18,19)20)3-4-12(14)16/h2-7,21H,8H2,1H3.
What are the key properties of 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(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 2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 63417776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).