4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride

C9H11ClF2N2O3 — CID 171312862

IUPAC4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
SMILESCl.N[C@@H](CC(F)F)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10F2N2O3.ClH/c10-9(11)4-6(12)5-1-2-8(14)7(3-5)13(15)16;/h1-3,6,9,14H,4,12H2;1H/t6-;/m0./s1
InChIKeyCGQCZZMLEWATOP-RGMNGODLSA-N
MW268.65 g/mol
LogP2.38
Rot. Bonds4

About 4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride

4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride (PubChem CID 171312862) has the molecular formula C9H11ClF2N2O3 and a molecular weight of 268.65 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
PubChem CID171312862
Molecular FormulaC9H11ClF2N2O3
Molecular Weight268.65 g/mol
Exact Mass268.04
IUPAC Name4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
SMILESCl.N[C@@H](CC(F)F)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10F2N2O3.ClH/c10-9(11)4-6(12)5-1-2-8(14)7(3-5)13(15)16;/h1-3,6,9,14H,4,12H2;1H/t6-;/m0./s1
InChIKeyCGQCZZMLEWATOP-RGMNGODLSA-N
XLogP2.38
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 52.38
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 4-[(1S)-1-amino-3,3-difluoropropyl]-2-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

4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine
CID 171313698
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2-nitrophenol;hydrochloride
CID 171219475
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
4-[(1S)-1-amino-4-methylpentyl]-2-nitrophenol;hydrochloride
CID 171219495
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171199963
4-[(1R)-1-aminobut-3-enyl]-2-nitrophenol
CID 171199934
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962
4-[(1S)-1-amino-3,3-difluoropropyl]-2-chlorophenol;hydrochloride
CID 171312952
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride (CID 171312862) is 4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride is Cl.N[C@@H](CC(F)F)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride?
The InChIKey is CGQCZZMLEWATOP-RGMNGODLSA-N. The full InChI is InChI=1S/C9H10F2N2O3.ClH/c10-9(11)4-6(12)5-1-2-8(14)7(3-5)13(15)16;/h1-3,6,9,14H,4,12H2;1H/t6-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride?
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride has a molecular weight of 268.65 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride is sourced from PubChem (CID 171312862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).