4-benzyl-2-(3-chloro-4-fluorophenyl)aniline

C19H15ClFN — CID 19381138

IUPAC4-benzyl-2-(3-chloro-4-fluorophenyl)aniline
SMILESNc1ccc(Cc2ccccc2)cc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H15ClFN/c20-17-12-15(7-8-18(17)21)16-11-14(6-9-19(16)22)10-13-4-2-1-3-5-13/h1-9,11-12H,10,22H2
InChIKeyKLYJBVOTSCJTQY-UHFFFAOYSA-N
MW311.79 g/mol
LogP5.32
Rot. Bonds3

About 4-benzyl-2-(3-chloro-4-fluorophenyl)aniline

4-benzyl-2-(3-chloro-4-fluorophenyl)aniline (PubChem CID 19381138) has the molecular formula C19H15ClFN and a molecular weight of 311.79 g/mol. Its IUPAC name is 4-benzyl-2-(3-chloro-4-fluorophenyl)aniline.

Molecular Properties

Compound Name4-benzyl-2-(3-chloro-4-fluorophenyl)aniline
PubChem CID19381138
Molecular FormulaC19H15ClFN
Molecular Weight311.79 g/mol
Exact Mass311.09
IUPAC Name4-benzyl-2-(3-chloro-4-fluorophenyl)aniline
SMILESNc1ccc(Cc2ccccc2)cc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H15ClFN/c20-17-12-15(7-8-18(17)21)16-11-14(6-9-19(16)22)10-13-4-2-1-3-5-13/h1-9,11-12H,10,22H2
InChIKeyKLYJBVOTSCJTQY-UHFFFAOYSA-N
XLogP5.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.79
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3-chloro-4-fluorophenyl)aniline
CID 115504348
4-(4-benzylphenyl)-2-chloroaniline
CID 107607804
4-[(4-amino-3-phenylphenyl)methyl]-2-phenylaniline
CID 146637396
5-benzyl-2-chloroaniline
CID 39243776
3-(4-benzylphenyl)-4-fluoroaniline
CID 104781281
2-chloro-4-(3-chloro-4-fluorophenyl)aniline
CID 107607731
4-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 19812010
2-[4-(3-chloro-4-fluorophenyl)phenyl]ethanamine
CID 68867415
4-[(3-chloro-4-fluorophenyl)methyl]benzoic acid
CID 116927199
2-[(2-amino-5-benzylphenyl)diselanyl]-4-benzylaniline
CID 10052449
4-chloro-2-(3-fluorophenyl)aniline
CID 81275314
4-chloro-2-naphthalen-2-ylaniline
CID 81275231

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3-chloro-4-fluorophenyl)aniline?
The IUPAC name of 4-benzyl-2-(3-chloro-4-fluorophenyl)aniline (CID 19381138) is 4-benzyl-2-(3-chloro-4-fluorophenyl)aniline.
What is the SMILES notation for 4-benzyl-2-(3-chloro-4-fluorophenyl)aniline?
The canonical SMILES for 4-benzyl-2-(3-chloro-4-fluorophenyl)aniline is Nc1ccc(Cc2ccccc2)cc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-benzyl-2-(3-chloro-4-fluorophenyl)aniline?
The InChIKey is KLYJBVOTSCJTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN/c20-17-12-15(7-8-18(17)21)16-11-14(6-9-19(16)22)10-13-4-2-1-3-5-13/h1-9,11-12H,10,22H2.
What are the key properties of 4-benzyl-2-(3-chloro-4-fluorophenyl)aniline?
4-benzyl-2-(3-chloro-4-fluorophenyl)aniline has a molecular weight of 311.79 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3-chloro-4-fluorophenyl)aniline is sourced from PubChem (CID 19381138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).