2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine

C13H20ClFN2 — CID 107527946

IUPAC2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine
SMILESCC(C)CC(C)(CN)Nc1cc(F)ccc1Cl
InChIInChI=1S/C13H20ClFN2/c1-9(2)7-13(3,8-16)17-12-6-10(15)4-5-11(12)14/h4-6,9,17H,7-8,16H2,1-3H3
InChIKeyPUXLCSKATPKBPD-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.65
Rot. Bonds5

About 2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine

2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine (PubChem CID 107527946) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine
PubChem CID107527946
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC Name2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine
SMILESCC(C)CC(C)(CN)Nc1cc(F)ccc1Cl
InChIInChI=1S/C13H20ClFN2/c1-9(2)7-13(3,8-16)17-12-6-10(15)4-5-11(12)14/h4-6,9,17H,7-8,16H2,1-3H3
InChIKeyPUXLCSKATPKBPD-UHFFFAOYSA-N
XLogP3.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine?
The IUPAC name of 2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine (CID 107527946) is 2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine is CC(C)CC(C)(CN)Nc1cc(F)ccc1Cl.
What is the InChIKey of 2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine?
The InChIKey is PUXLCSKATPKBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-9(2)7-13(3,8-16)17-12-6-10(15)4-5-11(12)14/h4-6,9,17H,7-8,16H2,1-3H3.
What are the key properties of 2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine?
2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine has a molecular weight of 258.77 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloro-5-fluorophenyl)-2,4-dimethylpentane-1,2-diamine is sourced from PubChem (CID 107527946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).