2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride

C10H13ClF2N2O4 — CID 171255326

IUPAC2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@@H](N)C(F)(F)CO)c1O.Cl
InChIInChI=1S/C10H12F2N2O4.ClH/c1-5-2-3-6(14(17)18)7(8(5)16)9(13)10(11,12)4-15;/h2-3,9,15-16H,4,13H2,1H3;1H/t9-;/m1./s1
InChIKeyUFLVXOBZOKRXDE-SBSPUUFOSA-N
MW298.67 g/mol
LogP1.66
Rot. Bonds4

About 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride

2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride (PubChem CID 171255326) has the molecular formula C10H13ClF2N2O4 and a molecular weight of 298.67 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride
PubChem CID171255326
Molecular FormulaC10H13ClF2N2O4
Molecular Weight298.67 g/mol
Exact Mass298.05
IUPAC Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride
SMILESCc1ccc([N+](=O)[O-])c([C@@H](N)C(F)(F)CO)c1O.Cl
InChIInChI=1S/C10H12F2N2O4.ClH/c1-5-2-3-6(14(17)18)7(8(5)16)9(13)10(11,12)4-15;/h2-3,9,15-16H,4,13H2,1H3;1H/t9-;/m1./s1
InChIKeyUFLVXOBZOKRXDE-SBSPUUFOSA-N
XLogP1.66
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.67
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methyl-6-nitrophenyl)propanoate
CID 171258637
2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
CID 131613871
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171258673
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
CID 171248510
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672
2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol
CID 171255300
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol
CID 171258660
(3S)-3-amino-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)propan-1-ol
CID 171248356
2-[(R)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171258648
(3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-nitrophenyl)propan-1-ol;hydrochloride
CID 171248710
2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171255305
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid
CID 66511932

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride (CID 171255326) is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride is Cc1ccc([N+](=O)[O-])c([C@@H](N)C(F)(F)CO)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride?
The InChIKey is UFLVXOBZOKRXDE-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H12F2N2O4.ClH/c1-5-2-3-6(14(17)18)7(8(5)16)9(13)10(11,12)4-15;/h2-3,9,15-16H,4,13H2,1H3;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride?
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride has a molecular weight of 298.67 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride is sourced from PubChem (CID 171255326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).