2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline

C15H14Cl2FN — CID 103041354

IUPAC2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline
SMILESCC(Cl)c1ccccc1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H14Cl2FN/c1-10(16)12-4-2-3-5-15(12)19-9-11-6-7-14(18)13(17)8-11/h2-8,10,19H,9H2,1H3
InChIKeyVBUPMDIZLPSCTN-UHFFFAOYSA-N
MW298.19 g/mol
LogP5.39
Rot. Bonds4

About 2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline

2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline (PubChem CID 103041354) has the molecular formula C15H14Cl2FN and a molecular weight of 298.19 g/mol. Its IUPAC name is 2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline
PubChem CID103041354
Molecular FormulaC15H14Cl2FN
Molecular Weight298.19 g/mol
Exact Mass297.05
IUPAC Name2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline
SMILESCC(Cl)c1ccccc1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H14Cl2FN/c1-10(16)12-4-2-3-5-15(12)19-9-11-6-7-14(18)13(17)8-11/h2-8,10,19H,9H2,1H3
InChIKeyVBUPMDIZLPSCTN-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.19
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline 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-[(3-chloro-4-fluorophenyl)methyl]naphthalen-1-amine
CID 81144303
2-(1-chloroethyl)-N-[(4-iodophenyl)methyl]aniline
CID 65489958
N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethoxy)aniline
CID 81143549
N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
CID 133282760
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(1-chloroethyl)aniline
CID 106272327
N-[(3-chloro-5-fluorophenyl)methyl]-2-propan-2-ylaniline
CID 114452114
2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 65029811
3-chloro-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide
CID 82879237
2-chloro-6-[(3-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 62539428
2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81145127
2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile
CID 107936215
N-[(3-chloro-4-fluorophenyl)methyl]-1H-indazol-7-amine
CID 81145361

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline?
The IUPAC name of 2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline (CID 103041354) is 2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline.
What is the SMILES notation for 2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline?
The canonical SMILES for 2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline is CC(Cl)c1ccccc1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline?
The InChIKey is VBUPMDIZLPSCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FN/c1-10(16)12-4-2-3-5-15(12)19-9-11-6-7-14(18)13(17)8-11/h2-8,10,19H,9H2,1H3.
What are the key properties of 2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline?
2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline has a molecular weight of 298.19 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline is sourced from PubChem (CID 103041354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).