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

C15H13ClF3N — CID 28542855

IUPAC2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1cccc(CNc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C15H13ClF3N/c1-10-3-2-4-11(7-10)9-20-14-8-12(15(17,18)19)5-6-13(14)16/h2-8,20H,9H2,1H3
InChIKeyDYLGUECZJJGUFQ-UHFFFAOYSA-N
MW299.72 g/mol
LogP5.28
Rot. Bonds3

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

2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 28542855) has the molecular formula C15H13ClF3N and a molecular weight of 299.72 g/mol. Its IUPAC name is 2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
PubChem CID28542855
Molecular FormulaC15H13ClF3N
Molecular Weight299.72 g/mol
Exact Mass299.07
IUPAC Name2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1cccc(CNc2cc(C(F)(F)F)ccc2Cl)c1
InChIInChI=1S/C15H13ClF3N/c1-10-3-2-4-11(7-10)9-20-14-8-12(15(17,18)19)5-6-13(14)16/h2-8,20H,9H2,1H3
InChIKeyDYLGUECZJJGUFQ-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

2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
CID 63417776
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]propanediamide
CID 108945653
2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 104726294
2-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 28521330
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3-methylphenyl)acetate
CID 71822825
2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
6-chloro-N-[(3-methylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102715553
N-benzyl-2-chloro-5-methylaniline
CID 83290853
2-chloro-N-[[3-(difluoromethyl)phenyl]methyl]-5-methylaniline
CID 107630813
4-[[2-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 29293314
2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 115982770
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 28600255

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline (CID 28542855) is 2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline is Cc1cccc(CNc2cc(C(F)(F)F)ccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is DYLGUECZJJGUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N/c1-10-3-2-4-11(7-10)9-20-14-8-12(15(17,18)19)5-6-13(14)16/h2-8,20H,9H2,1H3.
What are the key properties of 2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[(3-methylphenyl)methyl]-5-(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 2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 28542855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).