4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol

C11H10F5NO3 — CID 162347350

IUPAC4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
SMILESCC(O)(CC(F)(F)C(F)(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10F5NO3/c1-9(18,6-10(12,13)11(14,15)16)7-3-2-4-8(5-7)17(19)20/h2-5,18H,6H2,1H3
InChIKeyTZBMDMGMDOERJD-UHFFFAOYSA-N
MW299.20 g/mol
LogP3.39
Rot. Bonds4

About 4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol

4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol (PubChem CID 162347350) has the molecular formula C11H10F5NO3 and a molecular weight of 299.20 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
PubChem CID162347350
Molecular FormulaC11H10F5NO3
Molecular Weight299.20 g/mol
Exact Mass299.06
IUPAC Name4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol
SMILESCC(O)(CC(F)(F)C(F)(F)F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10F5NO3/c1-9(18,6-10(12,13)11(14,15)16)7-3-2-4-8(5-7)17(19)20/h2-5,18H,6H2,1H3
InChIKeyTZBMDMGMDOERJD-UHFFFAOYSA-N
XLogP3.39
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 53.39
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-nitrophenyl)heptan-2-ol
CID 162347380
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511686
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
2,2,3,3,3-pentafluoro-1-(3-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511579
(3-nitrophenyl)-diphenylmethanol
CID 2936242
2-methyl-2-(3-nitrophenyl)butanoyl chloride
CID 117047858
1-(3-nitrophenoxy)-2-phenylpropan-2-ol
CID 62373825
1,1-bis(3-nitrophenyl)butane-1,4-diol
CID 87319607
2,2,3,3,3-pentafluoro-1-(2-fluorophenyl)-1-(3-nitrophenyl)propan-1-ol
CID 162511620
2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764472
1-nitro-3-(trichloromethyl)benzene
CID 2777269

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol?
The IUPAC name of 4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol (CID 162347350) is 4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol?
The canonical SMILES for 4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol is CC(O)(CC(F)(F)C(F)(F)F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol?
The InChIKey is TZBMDMGMDOERJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NO3/c1-9(18,6-10(12,13)11(14,15)16)7-3-2-4-8(5-7)17(19)20/h2-5,18H,6H2,1H3.
What are the key properties of 4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol?
4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol has a molecular weight of 299.20 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-2-(3-nitrophenyl)pentan-2-ol is sourced from PubChem (CID 162347350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).