3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline

C14H12ClF2N — CID 29045125

IUPAC3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C14H12ClF2N/c1-9-2-4-11(7-12(9)15)18-8-10-3-5-13(16)14(17)6-10/h2-7,18H,8H2,1H3
InChIKeyAGQQPIJDVYAABG-UHFFFAOYSA-N
MW267.71 g/mol
LogP4.54
Rot. Bonds3

About 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline

3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline (PubChem CID 29045125) has the molecular formula C14H12ClF2N and a molecular weight of 267.71 g/mol. Its IUPAC name is 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
PubChem CID29045125
Molecular FormulaC14H12ClF2N
Molecular Weight267.71 g/mol
Exact Mass267.06
IUPAC Name3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C14H12ClF2N/c1-9-2-4-11(7-12(9)15)18-8-10-3-5-13(16)14(17)6-10/h2-7,18H,8H2,1H3
InChIKeyAGQQPIJDVYAABG-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841284
N-[(3-chloro-4-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 81144509
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
N-benzyl-3-chloro-4-methylaniline
CID 18778604
N-[(3-chloro-4-methylphenyl)methyl]-4-methylaniline
CID 106816096
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63645341
4-[(3-chloro-4-methylphenyl)methylamino]-2-methylphenol
CID 106817009
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline (CID 29045125) is 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline is Cc1ccc(NCc2ccc(F)c(F)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline?
The InChIKey is AGQQPIJDVYAABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N/c1-9-2-4-11(7-12(9)15)18-8-10-3-5-13(16)14(17)6-10/h2-7,18H,8H2,1H3.
What are the key properties of 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline?
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline has a molecular weight of 267.71 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 29045125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).