1,1-difluoro-3-nitro-2-phenylpropan-2-ol

C9H9F2NO3 — CID 102413603

IUPAC1,1-difluoro-3-nitro-2-phenylpropan-2-ol
SMILESO=[N+]([O-])CC(O)(c1ccccc1)C(F)F
InChIInChI=1S/C9H9F2NO3/c10-8(11)9(13,6-12(14)15)7-4-2-1-3-5-7/h1-5,8,13H,6H2
InChIKeyDAWGWUOGSSTMLG-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.42
Rot. Bonds4

About 1,1-difluoro-3-nitro-2-phenylpropan-2-ol

1,1-difluoro-3-nitro-2-phenylpropan-2-ol (PubChem CID 102413603) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is 1,1-difluoro-3-nitro-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-nitro-2-phenylpropan-2-ol
PubChem CID102413603
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name1,1-difluoro-3-nitro-2-phenylpropan-2-ol
SMILESO=[N+]([O-])CC(O)(c1ccccc1)C(F)F
InChIInChI=1S/C9H9F2NO3/c10-8(11)9(13,6-12(14)15)7-4-2-1-3-5-7/h1-5,8,13H,6H2
InChIKeyDAWGWUOGSSTMLG-UHFFFAOYSA-N
XLogP1.42
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.42
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

2-Nitro-1-phenyl-1-propanol
CID 226118
alpha-(Nitromethyl)benzenemethanol
CID 226830
3-Amino-1,1,1-trifluoro-2-phenylpropan-2-ol
CID 21024138
1-Amino-2-(4-fluorophenyl)propan-2-ol
CID 24271637
Benzenemethanol, alpha-(1-methyl-1-nitroethyl)-
CID 141821
(1S)-1-(4-fluorophenyl)-2-nitroethanol
CID 11499333
1-(3-Fluorophenyl)-2-nitroethanol
CID 66715300
1-Amino-2-(3-fluorophenyl)propan-2-ol
CID 62774359
1-(2-Fluorophenyl)-2-nitropropan-1-ol
CID 12050620
(1S)-1-(2-fluorophenyl)-2-nitroethanol
CID 25227691
(1R)-1-(4-fluorophenyl)-2-nitroethanol
CID 11159717
1-(4-Fluorophenyl)-2-nitroethanol
CID 11298362

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-nitro-2-phenylpropan-2-ol?
The IUPAC name of 1,1-difluoro-3-nitro-2-phenylpropan-2-ol (CID 102413603) is 1,1-difluoro-3-nitro-2-phenylpropan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-nitro-2-phenylpropan-2-ol?
The canonical SMILES for 1,1-difluoro-3-nitro-2-phenylpropan-2-ol is O=[N+]([O-])CC(O)(c1ccccc1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-nitro-2-phenylpropan-2-ol?
The InChIKey is DAWGWUOGSSTMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c10-8(11)9(13,6-12(14)15)7-4-2-1-3-5-7/h1-5,8,13H,6H2.
What are the key properties of 1,1-difluoro-3-nitro-2-phenylpropan-2-ol?
1,1-difluoro-3-nitro-2-phenylpropan-2-ol has a molecular weight of 217.17 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-nitro-2-phenylpropan-2-ol is sourced from PubChem (CID 102413603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).