2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride

C8H8Cl2F2N2O3 — CID 171258754

IUPAC2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
SMILESCl.N[C@@H](c1c([N+](=O)[O-])ccc(Cl)c1O)C(F)F
InChIInChI=1S/C8H7ClF2N2O3.ClH/c9-3-1-2-4(13(15)16)5(7(3)14)6(12)8(10)11;/h1-2,6,8,14H,12H2;1H/t6-;/m0./s1
InChIKeyKRJUTOMQKMCWPL-RGMNGODLSA-N
MW289.06 g/mol
LogP2.64
Rot. Bonds3

About 2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride

2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride (PubChem CID 171258754) has the molecular formula C8H8Cl2F2N2O3 and a molecular weight of 289.06 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
PubChem CID171258754
Molecular FormulaC8H8Cl2F2N2O3
Molecular Weight289.06 g/mol
Exact Mass287.99
IUPAC Name2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
SMILESCl.N[C@@H](c1c([N+](=O)[O-])ccc(Cl)c1O)C(F)F
InChIInChI=1S/C8H7ClF2N2O3.ClH/c9-3-1-2-4(13(15)16)5(7(3)14)6(12)8(10)11;/h1-2,6,8,14H,12H2;1H/t6-;/m0./s1
InChIKeyKRJUTOMQKMCWPL-RGMNGODLSA-N
XLogP2.64
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.06
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;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

2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258755
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258788
2-[(1R)-1-amino-2-hydroxyethyl]-6-chloro-3-nitrophenol
CID 131505079
2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol
CID 131383188
2-[(1R)-1-amino-2,2-difluoroethyl]-6-chloro-3-fluorophenol;hydrochloride
CID 171255857
(2R)-2-amino-2-(2,6-dichloro-3-nitrophenyl)ethanol
CID 66515503
6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol
CID 171301734
3-chloro-2-(chloromethyl)-6-nitrophenol
CID 154191043
2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
CID 131613871
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride
CID 171299265
(1R)-2,2-difluoro-1-(2,3,6-trichlorophenyl)ethanamine;hydrochloride
CID 171243894

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride (CID 171258754) is 2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride is Cl.N[C@@H](c1c([N+](=O)[O-])ccc(Cl)c1O)C(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride?
The InChIKey is KRJUTOMQKMCWPL-RGMNGODLSA-N. The full InChI is InChI=1S/C8H7ClF2N2O3.ClH/c9-3-1-2-4(13(15)16)5(7(3)14)6(12)8(10)11;/h1-2,6,8,14H,12H2;1H/t6-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride?
2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride has a molecular weight of 289.06 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride is sourced from PubChem (CID 171258754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).