(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine

C13H15F7N2 — CID 171235749

IUPAC(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H15F7N2/c14-9-6-7(12(15,16)17)5-8(13(18,19)20)11(9)10(22)3-1-2-4-21/h5-6,10H,1-4,21-22H2/t10-/m0/s1
InChIKeyXHKWPBMXOVGBCJ-JTQLQIEISA-N
MW332.26 g/mol
LogP3.99
Rot. Bonds5

About (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine

(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine (PubChem CID 171235749) has the molecular formula C13H15F7N2 and a molecular weight of 332.26 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
PubChem CID171235749
Molecular FormulaC13H15F7N2
Molecular Weight332.26 g/mol
Exact Mass332.11
IUPAC Name(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
SMILESNCCCC[C@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H15F7N2/c14-9-6-7(12(15,16)17)5-8(13(18,19)20)11(9)10(22)3-1-2-4-21/h5-6,10H,1-4,21-22H2/t10-/m0/s1
InChIKeyXHKWPBMXOVGBCJ-JTQLQIEISA-N
XLogP3.99
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-[2-fluoro-4,6-bis(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

(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171235772
(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171235804
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171216128
(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171313374
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171216131
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226925
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226710
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171210222
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171245009
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171271722
(1R)-1-[2-fluoro-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171209520

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine?
The IUPAC name of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine (CID 171235749) is (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine?
The canonical SMILES for (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine is NCCCC[C@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine?
The InChIKey is XHKWPBMXOVGBCJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F7N2/c14-9-6-7(12(15,16)17)5-8(13(18,19)20)11(9)10(22)3-1-2-4-21/h5-6,10H,1-4,21-22H2/t10-/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine?
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine has a molecular weight of 332.26 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 171235749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).