1,1-difluoro-2-(2-nitrophenyl)propan-2-ol

C9H9F2NO3 — CID 80605364

IUPAC1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
SMILESCC(O)(c1ccccc1[N+](=O)[O-])C(F)F
InChIInChI=1S/C9H9F2NO3/c1-9(13,8(10)11)6-4-2-3-5-7(6)12(14)15/h2-5,8,13H,1H3
InChIKeySZSZKEUNAMMUGY-UHFFFAOYSA-N
MW217.17 g/mol
LogP2.07
Rot. Bonds3

About 1,1-difluoro-2-(2-nitrophenyl)propan-2-ol

1,1-difluoro-2-(2-nitrophenyl)propan-2-ol (PubChem CID 80605364) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-nitrophenyl)propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
PubChem CID80605364
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
SMILESCC(O)(c1ccccc1[N+](=O)[O-])C(F)F
InChIInChI=1S/C9H9F2NO3/c1-9(13,8(10)11)6-4-2-3-5-7(6)12(14)15/h2-5,8,13H,1H3
InChIKeySZSZKEUNAMMUGY-UHFFFAOYSA-N
XLogP2.07
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 52.07
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-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
[1-chloro-1-(2-nitrophenyl)ethyl] formate
CID 54069699
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
CID 130719593
2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid
CID 117048118
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
3,3-dichloro-3-(2-nitrophenyl)propanoic acid
CID 142639886

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-nitrophenyl)propan-2-ol?
The IUPAC name of 1,1-difluoro-2-(2-nitrophenyl)propan-2-ol (CID 80605364) is 1,1-difluoro-2-(2-nitrophenyl)propan-2-ol.
What is the SMILES notation for 1,1-difluoro-2-(2-nitrophenyl)propan-2-ol?
The canonical SMILES for 1,1-difluoro-2-(2-nitrophenyl)propan-2-ol is CC(O)(c1ccccc1[N+](=O)[O-])C(F)F.
What is the InChIKey of 1,1-difluoro-2-(2-nitrophenyl)propan-2-ol?
The InChIKey is SZSZKEUNAMMUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-9(13,8(10)11)6-4-2-3-5-7(6)12(14)15/h2-5,8,13H,1H3.
What are the key properties of 1,1-difluoro-2-(2-nitrophenyl)propan-2-ol?
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol has a molecular weight of 217.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-nitrophenyl)propan-2-ol is sourced from PubChem (CID 80605364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).