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

C9H9ClF5N — CID 171313036

IUPAC(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)F)c1cc(F)cc(F)c1F
InChIInChI=1S/C9H8F5N.ClH/c10-4-1-5(7(15)3-8(12)13)9(14)6(11)2-4;/h1-2,7-8H,3,15H2;1H/t7-;/m0./s1
InChIKeyXSVYNDBPWWKZIQ-FJXQXJEOSA-N
MW261.62 g/mol
LogP3.18
Rot. Bonds3

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

(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride (PubChem CID 171313036) has the molecular formula C9H9ClF5N and a molecular weight of 261.62 g/mol. Its IUPAC name is (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride
PubChem CID171313036
Molecular FormulaC9H9ClF5N
Molecular Weight261.62 g/mol
Exact Mass261.03
IUPAC Name(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)F)c1cc(F)cc(F)c1F
InChIInChI=1S/C9H8F5N.ClH/c10-4-1-5(7(15)3-8(12)13)9(14)6(11)2-4;/h1-2,7-8H,3,15H2;1H/t7-;/m0./s1
InChIKeyXSVYNDBPWWKZIQ-FJXQXJEOSA-N
XLogP3.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.62
LogP ≤ 53.18
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
CID 131336328
(1S)-2-fluoro-1-(2,3,5-trifluorophenyl)ethanamine
CID 131081639
1-(2,3,5-trifluorophenyl)propane-1,3-diamine
CID 130900225
(1S)-1-(2,3-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313008
(1R)-2,2-difluoro-1-(2,3,5-trifluorophenyl)ethanamine
CID 130612107
2-[(1R)-1-amino-3,3-difluoropropyl]-4-fluorophenol;hydrochloride
CID 171313455
(1S)-3,3-difluoro-1-(2-fluorophenyl)propan-1-amine;hydrochloride
CID 171312830
(1S)-3,3-difluoro-1-[5-fluoro-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313161
(1S,2R)-1-amino-1-(2,3,5-trifluorophenyl)pentan-2-ol;hydrochloride
CID 171268186
(1S)-1-(5-chloro-2-fluorophenyl)-3,3-difluoropropan-1-amine
CID 131514885
(1R)-2,2-dimethyl-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride
CID 171248131
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313797

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride?
The IUPAC name of (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride (CID 171313036) is (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is XSVYNDBPWWKZIQ-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H8F5N.ClH/c10-4-1-5(7(15)3-8(12)13)9(14)6(11)2-4;/h1-2,7-8H,3,15H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride?
(1S)-3,3-difluoro-1-(2,3,5-trifluorophenyl)propan-1-amine;hydrochloride has a molecular weight of 261.62 g/mol, XLogP of 3.18, 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;hydrochloride is sourced from PubChem (CID 171313036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).