(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine

C12H16F4N2 — CID 171228670

IUPAC(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C12H16F4N2/c13-8-4-5-10(12(14,15)16)9(7-8)11(18)3-1-2-6-17/h4-5,7,11H,1-3,6,17-18H2/t11-/m0/s1
InChIKeyAMCGCJQGFXVCND-NSHDSACASA-N
MW264.27 g/mol
LogP2.97
Rot. Bonds5

About (1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine

(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine (PubChem CID 171228670) has the molecular formula C12H16F4N2 and a molecular weight of 264.27 g/mol. Its IUPAC name is (1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine
PubChem CID171228670
Molecular FormulaC12H16F4N2
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C12H16F4N2/c13-8-4-5-10(12(14,15)16)9(7-8)11(18)3-1-2-6-17/h4-5,7,11H,1-3,6,17-18H2/t11-/m0/s1
InChIKeyAMCGCJQGFXVCND-NSHDSACASA-N
XLogP2.97
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-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

(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 79021281
1-[5-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine
CID 79016521
(1R)-1-(2,5-difluorophenyl)pentane-1,5-diamine
CID 171204239
(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171228674
(1S)-1-(2,5-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171223814
(1R)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine
CID 171204613
(1S)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine
CID 171224187
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171208823
(1R)-1-(5-fluoro-2-methylphenyl)pentane-1,5-diamine
CID 171204385
(1S)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171224188
(1R)-1-(2,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171199026
(1R)-1-(2,5-difluorophenyl)butane-1,4-diamine
CID 171204237

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The IUPAC name of (1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine (CID 171228670) is (1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The canonical SMILES for (1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine is NCCCC[C@H](N)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of (1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine?
The InChIKey is AMCGCJQGFXVCND-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F4N2/c13-8-4-5-10(12(14,15)16)9(7-8)11(18)3-1-2-6-17/h4-5,7,11H,1-3,6,17-18H2/t11-/m0/s1.
What are the key properties of (1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine?
(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine has a molecular weight of 264.27 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 171228670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).