(3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride

C9H9ClF5NO — CID 171248283

IUPAC(3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](c1cc(F)c(F)c(F)c1)C(F)(F)CO
InChIInChI=1S/C9H8F5NO.ClH/c10-5-1-4(2-6(11)7(5)12)8(15)9(13,14)3-16;/h1-2,8,16H,3,15H2;1H/t8-;/m0./s1
InChIKeyKPMGSZJLFKIZOI-QRPNPIFTSA-N
MW277.62 g/mol
LogP2.15
Rot. Bonds3

About (3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride

(3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride (PubChem CID 171248283) has the molecular formula C9H9ClF5NO and a molecular weight of 277.62 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
PubChem CID171248283
Molecular FormulaC9H9ClF5NO
Molecular Weight277.62 g/mol
Exact Mass277.03
IUPAC Name(3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](c1cc(F)c(F)c(F)c1)C(F)(F)CO
InChIInChI=1S/C9H8F5NO.ClH/c10-5-1-4(2-6(11)7(5)12)8(15)9(13,14)3-16;/h1-2,8,16H,3,15H2;1H/t8-;/m0./s1
InChIKeyKPMGSZJLFKIZOI-QRPNPIFTSA-N
XLogP2.15
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.62
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol
CID 131480893
(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine;hydrochloride
CID 171248276
(2R)-2-amino-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
CID 171225420
(3R)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171240971
(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971921
(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971920
(3R)-3-amino-2,2-difluoro-3-(2,3,5-trifluorophenyl)propan-1-ol
CID 131611321
(3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171251339
(3S)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol;hydrochloride
CID 171251476
(1R)-2,2,3,3,3-pentafluoro-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 171312383
(3R)-3-amino-3-(3,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171239433
(3R)-3-amino-2,2-difluoro-3-(3-fluorophenyl)propan-1-ol
CID 130642630

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride (CID 171248283) is (3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride is Cl.N[C@@H](c1cc(F)c(F)c(F)c1)C(F)(F)CO.
What is the InChIKey of (3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride?
The InChIKey is KPMGSZJLFKIZOI-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H8F5NO.ClH/c10-5-1-4(2-6(11)7(5)12)8(15)9(13,14)3-16;/h1-2,8,16H,3,15H2;1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride has a molecular weight of 277.62 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-difluoro-3-(3,4,5-trifluorophenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171248283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).