2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol

C9H9F2NO3 — CID 12571896

IUPAC2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol
SMILESCc1ccc(C(O)C(F)(F)[N+](=O)[O-])cc1
InChIInChI=1S/C9H9F2NO3/c1-6-2-4-7(5-3-6)8(13)9(10,11)12(14)15/h2-5,8,13H,1H3
InChIKeyHWAPPWPOVJNOBB-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.90
Rot. Bonds3

About 2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol

2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol (PubChem CID 12571896) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is 2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol.

Molecular Properties

Compound Name2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol
PubChem CID12571896
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol
SMILESCc1ccc(C(O)C(F)(F)[N+](=O)[O-])cc1
InChIInChI=1S/C9H9F2NO3/c1-6-2-4-7(5-3-6)8(13)9(10,11)12(14)15/h2-5,8,13H,1H3
InChIKeyHWAPPWPOVJNOBB-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
CID 112575230
2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
CID 130274799
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
2-methyl-1-(4-methylphenyl)propane-1,2-diol
CID 10535384
(2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 58703528
methyl 3,3,3-trifluoro-2-hydroxy-2-[hydroxy-(4-methylphenyl)methyl]propanoate
CID 11521967
1-[bromo(nitro)methyl]-4-methylbenzene
CID 13168140
[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 102123720
4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
CID 171718996
(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
CID 102071267
(S)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 822066
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol?
The IUPAC name of 2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol (CID 12571896) is 2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol.
What is the SMILES notation for 2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol?
The canonical SMILES for 2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol is Cc1ccc(C(O)C(F)(F)[N+](=O)[O-])cc1.
What is the InChIKey of 2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol?
The InChIKey is HWAPPWPOVJNOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c1-6-2-4-7(5-3-6)8(13)9(10,11)12(14)15/h2-5,8,13H,1H3.
What are the key properties of 2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol?
2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol has a molecular weight of 217.17 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(4-methylphenyl)-2-nitroethanol is sourced from PubChem (CID 12571896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).