(1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol

C10H12FNO3 — CID 134882071

IUPAC(1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol
SMILESCC[C@@H]([C@H](O)c1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C10H12FNO3/c1-2-9(12(14)15)10(13)7-5-3-4-6-8(7)11/h3-6,9-10,13H,2H2,1H3/t9-,10+/m0/s1
InChIKeyVNENQIVWWGIXDH-VHSXEESVSA-N
MW213.21 g/mol
LogP1.91
Rot. Bonds4

About (1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol

(1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol (PubChem CID 134882071) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is (1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol
PubChem CID134882071
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name(1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol
SMILESCC[C@@H]([C@H](O)c1ccccc1F)[N+](=O)[O-]
InChIInChI=1S/C10H12FNO3/c1-2-9(12(14)15)10(13)7-5-3-4-6-8(7)11/h3-6,9-10,13H,2H2,1H3/t9-,10+/m0/s1
InChIKeyVNENQIVWWGIXDH-VHSXEESVSA-N
XLogP1.91
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol
CID 102479590
2-(aminomethyl)-1-(2-fluorophenyl)butan-1-ol
CID 65188119
(1R,2S)-1-(2-fluorophenyl)propane-1,2-diol
CID 130128160
(1S,2S)-1-(2-fluorophenyl)propane-1,2-diol
CID 66633990
2-bromo-1-(2-fluorophenyl)-2-methylsulfonylbutan-1-ol
CID 102550507
3-ethyl-1-(2-fluorophenyl)pentan-1-ol
CID 82919842
(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol
CID 150861933
N-[(1R,2R)-1-(2-fluorophenyl)-2-nitropentyl]-4-methylbenzenesulfonamide
CID 122210865
1-(2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 103457269
2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol
CID 102550407
(3R,4S)-4-nitro-1-phenylhexan-3-ol
CID 101032365
(1R,2S)-1-amino-1-(2-fluorophenyl)butan-2-ol;hydrochloride
CID 171160706

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol?
The IUPAC name of (1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol (CID 134882071) is (1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol.
What is the SMILES notation for (1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol?
The canonical SMILES for (1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol is CC[C@@H]([C@H](O)c1ccccc1F)[N+](=O)[O-].
What is the InChIKey of (1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol?
The InChIKey is VNENQIVWWGIXDH-VHSXEESVSA-N. The full InChI is InChI=1S/C10H12FNO3/c1-2-9(12(14)15)10(13)7-5-3-4-6-8(7)11/h3-6,9-10,13H,2H2,1H3/t9-,10+/m0/s1.
What are the key properties of (1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol?
(1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol has a molecular weight of 213.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol is sourced from PubChem (CID 134882071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).