1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol

C9H7F4NO3 — CID 166448315

IUPAC1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol
SMILESO=[N+]([O-])CC(O)(c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C9H7F4NO3/c10-7-3-1-2-6(4-7)8(15,5-14(16)17)9(11,12)13/h1-4,15H,5H2
InChIKeyXILAOBDBFQBGLL-UHFFFAOYSA-N
MW253.15 g/mol
LogP1.85
Rot. Bonds3

About 1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol

1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol (PubChem CID 166448315) has the molecular formula C9H7F4NO3 and a molecular weight of 253.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol
PubChem CID166448315
Molecular FormulaC9H7F4NO3
Molecular Weight253.15 g/mol
Exact Mass253.04
IUPAC Name1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol
SMILESO=[N+]([O-])CC(O)(c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C9H7F4NO3/c10-7-3-1-2-6(4-7)8(15,5-14(16)17)9(11,12)13/h1-4,15H,5H2
InChIKeyXILAOBDBFQBGLL-UHFFFAOYSA-N
XLogP1.85
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 51.85
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

[1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-yl]phosphane
CID 175095739
2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511579
(3S)-4,4,4-trifluoro-3-(3-fluorophenyl)-3-(nitromethyl)-1-(1,3-thiazol-2-yl)butan-1-one
CID 132511345
4,4-difluoro-4-(3-fluorophenyl)butan-2-one
CID 105454124
1-[difluoro-(3-fluorophenyl)methyl]-3-fluorobenzene
CID 70952663
1,1,1-trifluoro-4-(3-fluorophenyl)-2,4-dimethylpentan-2-ol
CID 173133106
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
2-amino-1,1-bis(3-fluorophenyl)ethanol
CID 71663464
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
1-bromo-1-(3-fluorophenyl)ethanol
CID 143635660
1-chloro-2-nitro-1-phenylethanol
CID 174781178
(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid
CID 95298191

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol (CID 166448315) is 1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol is O=[N+]([O-])CC(O)(c1cccc(F)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol?
The InChIKey is XILAOBDBFQBGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO3/c10-7-3-1-2-6(4-7)8(15,5-14(16)17)9(11,12)13/h1-4,15H,5H2.
What are the key properties of 1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol?
1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol has a molecular weight of 253.15 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(3-fluorophenyl)-3-nitropropan-2-ol is sourced from PubChem (CID 166448315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).