3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine

C13H12ClFN2 — CID 60875169

IUPAC3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(NCc2ccccc2Cl)c1
InChIInChI=1S/C13H12ClFN2/c14-13-4-2-1-3-9(13)8-17-12-6-10(15)5-11(16)7-12/h1-7,17H,8,16H2
InChIKeyKQNZUZBSQUCMNL-UHFFFAOYSA-N
MW250.70 g/mol
LogP3.67
Rot. Bonds3

About 3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine

3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine (PubChem CID 60875169) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine
PubChem CID60875169
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine
SMILESNc1cc(F)cc(NCc2ccccc2Cl)c1
InChIInChI=1S/C13H12ClFN2/c14-13-4-2-1-3-9(13)8-17-12-6-10(15)5-11(16)7-12/h1-7,17H,8,16H2
InChIKeyKQNZUZBSQUCMNL-UHFFFAOYSA-N
XLogP3.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine 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

5-fluoro-3-N-[(2-fluorophenyl)methyl]benzene-1,3-diamine
CID 60876320
3-N-[(2-bromophenyl)methyl]-5-fluorobenzene-1,3-diamine
CID 61401610
2-chloro-N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 28878906
3-[(2-chlorophenyl)methoxymethyl]-5-fluoroaniline
CID 112646463
3-[(2-chlorophenyl)methoxy]-5-fluoroaniline
CID 80752307
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoroaniline
CID 107364885
3-chloro-N-[(2-cyclopropylphenyl)methyl]-5-fluoroaniline
CID 107364179
3-chloro-5-fluoro-N-(naphthalen-1-ylmethyl)aniline
CID 107364306
N-[(2-chlorophenyl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 29034132
5-chloro-N-[(2-chlorophenyl)methyl]-2-fluoroaniline
CID 43385670
5-[(2-chlorophenyl)methylamino]-2-fluorobenzamide
CID 43705170
N-[(2-chloro-4-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054679

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine (CID 60875169) is 3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine is Nc1cc(F)cc(NCc2ccccc2Cl)c1.
What is the InChIKey of 3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine?
The InChIKey is KQNZUZBSQUCMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c14-13-4-2-1-3-9(13)8-17-12-6-10(15)5-11(16)7-12/h1-7,17H,8,16H2.
What are the key properties of 3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine?
3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine has a molecular weight of 250.70 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 60875169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).