(3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride

C9H9ClF2N2O4 — CID 53487734

IUPAC(3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)C(=O)O
InChIInChI=1S/C9H8F2N2O4.ClH/c10-9(11,8(14)15)7(12)5-1-3-6(4-2-5)13(16)17;/h1-4,7H,12H2,(H,14,15);1H/t7-;/m0./s1
InChIKeySNLFTJRLKIZHCB-FJXQXJEOSA-N
MW282.63 g/mol
LogP1.74
Rot. Bonds4

About (3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride

(3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride (PubChem CID 53487734) has the molecular formula C9H9ClF2N2O4 and a molecular weight of 282.63 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride
PubChem CID53487734
Molecular FormulaC9H9ClF2N2O4
Molecular Weight282.63 g/mol
Exact Mass282.02
IUPAC Name(3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride
SMILESCl.N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)C(=O)O
InChIInChI=1S/C9H8F2N2O4.ClH/c10-9(11,8(14)15)7(12)5-1-3-6(4-2-5)13(16)17;/h1-4,7H,12H2,(H,14,15);1H/t7-;/m0./s1
InChIKeySNLFTJRLKIZHCB-FJXQXJEOSA-N
XLogP1.74
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.63
LogP ≤ 51.74
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

(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
CID 171245431
(4-nitrophenyl)-phenylmethanamine
CID 19975165
2,2-difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoic acid
CID 171599764
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride?
The IUPAC name of (3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride (CID 53487734) is (3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride is Cl.N[C@@H](c1ccc([N+](=O)[O-])cc1)C(F)(F)C(=O)O.
What is the InChIKey of (3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride?
The InChIKey is SNLFTJRLKIZHCB-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H8F2N2O4.ClH/c10-9(11,8(14)15)7(12)5-1-3-6(4-2-5)13(16)17;/h1-4,7H,12H2,(H,14,15);1H/t7-;/m0./s1.
What are the key properties of (3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride?
(3S)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoic acid;hydrochloride has a molecular weight of 282.63 g/mol, XLogP of 1.74, 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-nitrophenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 53487734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).