(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine

C9H8F5N — CID 131336328

IUPAC(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine
SMILESN[C@@H](CC(F)F)c1cc(F)cc(F)c1F
InChIInChI=1S/C9H8F5N/c10-4-1-5(7(15)3-8(12)13)9(14)6(11)2-4/h1-2,7-8H,3,15H2/t7-/m0/s1
InChIKeyHMDOIROBOQEKOY-ZETCQYMHSA-N
MW225.16 g/mol
LogP2.76
Rot. Bonds3

About (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine

(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine (PubChem CID 131336328) has the molecular formula C9H8F5N and a molecular weight of 225.16 g/mol. Its IUPAC name is (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine
PubChem CID131336328
Molecular FormulaC9H8F5N
Molecular Weight225.16 g/mol
Exact Mass225.06
IUPAC Name(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine
SMILESN[C@@H](CC(F)F)c1cc(F)cc(F)c1F
InChIInChI=1S/C9H8F5N/c10-4-1-5(7(15)3-8(12)13)9(14)6(11)2-4/h1-2,7-8H,3,15H2/t7-/m0/s1
InChIKeyHMDOIROBOQEKOY-ZETCQYMHSA-N
XLogP2.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride
CID 171313036
(1S)-2-fluoro-1-(2,3,5-trifluorophenyl)ethanamine
CID 131081639
1-(2,3,5-trifluorophenyl)propane-1,3-diamine
CID 130900225
(1R)-2,2-difluoro-1-(2,3,5-trifluorophenyl)ethanamine
CID 130612107
(1S)-1-(2,3-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313008
2-[(1R)-1-amino-3,3-difluoropropyl]-4-fluorophenol;hydrochloride
CID 171313455
(1S)-1-(5-chloro-2-fluorophenyl)-3,3-difluoropropan-1-amine
CID 131514885
(1S)-3,3-difluoro-1-[5-fluoro-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313161
(1R)-3,3-difluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 131289236
(1R)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropan-1-amine
CID 131494650
2-(2,3,5-trifluorophenyl)propan-1-amine
CID 115113253
(1R)-1-(2,3,5-trifluorophenyl)prop-2-en-1-amine
CID 55278217

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine?
The IUPAC name of (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine (CID 131336328) is (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine.
What is the SMILES notation for (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine?
The canonical SMILES for (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine is N[C@@H](CC(F)F)c1cc(F)cc(F)c1F.
What is the InChIKey of (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine?
The InChIKey is HMDOIROBOQEKOY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8F5N/c10-4-1-5(7(15)3-8(12)13)9(14)6(11)2-4/h1-2,7-8H,3,15H2/t7-/m0/s1.
What are the key properties of (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine?
(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine has a molecular weight of 225.16 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine is sourced from PubChem (CID 131336328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).