(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol

C9H9F3N2O3 — CID 171248356

IUPAC(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol
SMILESN[C@@H](c1cc(F)ccc1[N+](=O)[O-])C(F)(F)CO
InChIInChI=1S/C9H9F3N2O3/c10-5-1-2-7(14(16)17)6(3-5)8(13)9(11,12)4-15/h1-3,8,15H,4,13H2/t8-/m0/s1
InChIKeyVQGFNIHKXZZJEO-QMMMGPOBSA-N
MW250.18 g/mol
LogP1.36
Rot. Bonds4

About (3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol

(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol (PubChem CID 171248356) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol
PubChem CID171248356
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol
SMILESN[C@@H](c1cc(F)ccc1[N+](=O)[O-])C(F)(F)CO
InChIInChI=1S/C9H9F3N2O3/c10-5-1-2-7(14(16)17)6(3-5)8(13)9(11,12)4-15/h1-3,8,15H,4,13H2/t8-/m0/s1
InChIKeyVQGFNIHKXZZJEO-QMMMGPOBSA-N
XLogP1.36
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.36
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'}

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Related Compounds

3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
CID 171248510
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131466473
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(3S)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131266456
(3R)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131518371
(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol
CID 171225623
(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride
CID 171248710
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190084
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241895

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol?
The IUPAC name of (3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol (CID 171248356) is (3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol?
The canonical SMILES for (3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol is N[C@@H](c1cc(F)ccc1[N+](=O)[O-])C(F)(F)CO.
What is the InChIKey of (3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol?
The InChIKey is VQGFNIHKXZZJEO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c10-5-1-2-7(14(16)17)6(3-5)8(13)9(11,12)4-15/h1-3,8,15H,4,13H2/t8-/m0/s1.
What are the key properties of (3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol?
(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol has a molecular weight of 250.18 g/mol, XLogP of 1.36, 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-(5-fluoro-2-nitrophenyl)propan-1-ol is sourced from PubChem (CID 171248356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).