4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol

C10H12F2N2O4 — CID 171313762

IUPAC4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@H](N)CC(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12F2N2O4/c1-18-8-3-5(6(13)4-9(11)12)2-7(10(8)15)14(16)17/h2-3,6,9,15H,4,13H2,1H3/t6-/m1/s1
InChIKeyXFXMKJWZWLKMET-ZCFIWIBFSA-N
MW262.21 g/mol
LogP1.96
Rot. Bonds5

About 4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol

4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol (PubChem CID 171313762) has the molecular formula C10H12F2N2O4 and a molecular weight of 262.21 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
PubChem CID171313762
Molecular FormulaC10H12F2N2O4
Molecular Weight262.21 g/mol
Exact Mass262.08
IUPAC Name4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@H](N)CC(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12F2N2O4/c1-18-8-3-5(6(13)4-9(11)12)2-7(10(8)15)14(16)17/h2-3,6,9,15H,4,13H2,1H3/t6-/m1/s1
InChIKeyXFXMKJWZWLKMET-ZCFIWIBFSA-N
XLogP1.96
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol 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)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
4-[(1S)-1-amino-3,3-difluoropropyl]-2,6-dimethoxyphenol
CID 171312856
4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
CID 171227667
4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol
CID 171227659
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171242381
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249110
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
CID 171249105
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol (CID 171313762) is 4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol is COc1cc([C@H](N)CC(F)F)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol?
The InChIKey is XFXMKJWZWLKMET-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H12F2N2O4/c1-18-8-3-5(6(13)4-9(11)12)2-7(10(8)15)14(16)17/h2-3,6,9,15H,4,13H2,1H3/t6-/m1/s1.
What are the key properties of 4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol?
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol has a molecular weight of 262.21 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 171313762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).