N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline

C15H13ClF3N — CID 82815461

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NC(C)c2ccc(F)c(Cl)c2)c1F
InChIInChI=1S/C15H13ClF3N/c1-8-3-5-13(18)15(14(8)19)20-9(2)10-4-6-12(17)11(16)7-10/h3-7,9,20H,1-2H3
InChIKeyHKPILJNBZVQYBH-UHFFFAOYSA-N
MW299.72 g/mol
LogP5.24
Rot. Bonds3

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline

N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline (PubChem CID 82815461) has the molecular formula C15H13ClF3N and a molecular weight of 299.72 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline
PubChem CID82815461
Molecular FormulaC15H13ClF3N
Molecular Weight299.72 g/mol
Exact Mass299.07
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NC(C)c2ccc(F)c(Cl)c2)c1F
InChIInChI=1S/C15H13ClF3N/c1-8-3-5-13(18)15(14(8)19)20-9(2)10-4-6-12(17)11(16)7-10/h3-7,9,20H,1-2H3
InChIKeyHKPILJNBZVQYBH-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3,5,6-tetrafluoroaniline
CID 107643726
N-[1-(3-chlorophenyl)ethyl]-2,6-difluoro-3-methylaniline
CID 82819096
4-bromo-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoroaniline
CID 65469865
2,6-difluoro-N-[1-(4-iodophenyl)ethyl]-3-methylaniline
CID 82816580
5-[1-(3-chloro-4-fluorophenyl)ethylamino]-2-methylphenol
CID 107700001
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1,3,5-trimethylpyrazol-4-amine
CID 43204543
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-fluoroaniline
CID 43122894
4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile
CID 82818775
2,6-difluoro-N-[1-(3-methoxyphenyl)ethyl]-3-methylaniline
CID 82818464
2,6-dichloro-N-[1-(3,4-dimethylphenyl)ethyl]-4-fluoroaniline
CID 83076291
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 43108630
2,3,5,6-tetrafluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]aniline
CID 107643680

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline (CID 82815461) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NC(C)c2ccc(F)c(Cl)c2)c1F.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline?
The InChIKey is HKPILJNBZVQYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N/c1-8-3-5-13(18)15(14(8)19)20-9(2)10-4-6-12(17)11(16)7-10/h3-7,9,20H,1-2H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline has a molecular weight of 299.72 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 82815461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).