4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine

C13H12ClFN2 — CID 14601272

IUPAC4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(Cl)cc1NCc1ccc(F)cc1
InChIInChI=1S/C13H12ClFN2/c14-10-3-6-12(16)13(7-10)17-8-9-1-4-11(15)5-2-9/h1-7,17H,8,16H2
InChIKeyWYTSMKKYAZPJMO-UHFFFAOYSA-N
MW250.70 g/mol
LogP3.67
Rot. Bonds3

About 4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine

4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine (PubChem CID 14601272) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine
PubChem CID14601272
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine
SMILESNc1ccc(Cl)cc1NCc1ccc(F)cc1
InChIInChI=1S/C13H12ClFN2/c14-10-3-6-12(16)13(7-10)17-8-9-1-4-11(15)5-2-9/h1-7,17H,8,16H2
InChIKeyWYTSMKKYAZPJMO-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine (CID 14601272) is 4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine is Nc1ccc(Cl)cc1NCc1ccc(F)cc1.
What is the InChIKey of 4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine?
The InChIKey is WYTSMKKYAZPJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c14-10-3-6-12(16)13(7-10)17-8-9-1-4-11(15)5-2-9/h1-7,17H,8,16H2.
What are the key properties of 4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine?
4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-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 4-chloro-2-N-[(4-fluorophenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 14601272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).