4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol

C10H12F2N2O5 — CID 171249105

IUPAC4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@H](N)C(F)(F)CO)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12F2N2O5/c1-19-7-3-5(9(13)10(11,12)4-15)2-6(8(7)16)14(17)18/h2-3,9,15-16H,4,13H2,1H3/t9-/m0/s1
InChIKeyZKANZTQDRJKVPZ-VIFPVBQESA-N
MW278.21 g/mol
LogP0.94
Rot. Bonds5

About 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol

4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol (PubChem CID 171249105) has the molecular formula C10H12F2N2O5 and a molecular weight of 278.21 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
PubChem CID171249105
Molecular FormulaC10H12F2N2O5
Molecular Weight278.21 g/mol
Exact Mass278.07
IUPAC Name4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc([C@H](N)C(F)(F)CO)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12F2N2O5/c1-19-7-3-5(9(13)10(11,12)4-15)2-6(8(7)16)14(17)18/h2-3,9,15-16H,4,13H2,1H3/t9-/m0/s1
InChIKeyZKANZTQDRJKVPZ-VIFPVBQESA-N
XLogP0.94
TPSA118.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171190134
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171242381
(3S)-3-amino-2,2-difluoro-3-(3,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171246127
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
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249110
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol (CID 171249105) is 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol is COc1cc([C@H](N)C(F)(F)CO)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol?
The InChIKey is ZKANZTQDRJKVPZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12F2N2O5/c1-19-7-3-5(9(13)10(11,12)4-15)2-6(8(7)16)14(17)18/h2-3,9,15-16H,4,13H2,1H3/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol?
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol has a molecular weight of 278.21 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 171249105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).