(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride

C9H10ClF3N2O3 — CID 171248710

IUPAC(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](c1ccc(F)c([N+](=O)[O-])c1)C(F)(F)CO
InChIInChI=1S/C9H9F3N2O3.ClH/c10-6-2-1-5(3-7(6)14(16)17)8(13)9(11,12)4-15;/h1-3,8,15H,4,13H2;1H/t8-;/m0./s1
InChIKeyGISJWBBHCZYUJZ-QRPNPIFTSA-N
MW286.64 g/mol
LogP1.78
Rot. Bonds4

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

(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride (PubChem CID 171248710) has the molecular formula C9H10ClF3N2O3 and a molecular weight of 286.64 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride
PubChem CID171248710
Molecular FormulaC9H10ClF3N2O3
Molecular Weight286.64 g/mol
Exact Mass286.03
IUPAC Name(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride
SMILESCl.N[C@@H](c1ccc(F)c([N+](=O)[O-])c1)C(F)(F)CO
InChIInChI=1S/C9H9F3N2O3.ClH/c10-6-2-1-5(3-7(6)14(16)17)8(13)9(11,12)4-15;/h1-3,8,15H,4,13H2;1H/t8-;/m0./s1
InChIKeyGISJWBBHCZYUJZ-QRPNPIFTSA-N
XLogP1.78
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.64
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride 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

(3S)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171248472
(3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241749
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248708
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
CID 66511172
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol
CID 171248356
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
CID 171248510
1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride (CID 171248710) is (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride is Cl.N[C@@H](c1ccc(F)c([N+](=O)[O-])c1)C(F)(F)CO.
What is the InChIKey of (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride?
The InChIKey is GISJWBBHCZYUJZ-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H9F3N2O3.ClH/c10-6-2-1-5(3-7(6)14(16)17)8(13)9(11,12)4-15;/h1-3,8,15H,4,13H2;1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride?
(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride has a molecular weight of 286.64 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171248710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).