1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol

C11H12F3NO3 — CID 166448616

IUPAC1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
SMILESO=[N+]([O-])CC(O)(CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)10(16,8-15(17)18)7-6-9-4-2-1-3-5-9/h1-5,16H,6-8H2
InChIKeyKITPQYJWJVPTOK-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.19
Rot. Bonds5

About 1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol

1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol (PubChem CID 166448616) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
PubChem CID166448616
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol
SMILESO=[N+]([O-])CC(O)(CCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)10(16,8-15(17)18)7-6-9-4-2-1-3-5-9/h1-5,16H,6-8H2
InChIKeyKITPQYJWJVPTOK-UHFFFAOYSA-N
XLogP2.19
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.19
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'}

Analyze 1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-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

2-[(2R)-1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-yl]-1H-pyrrole
CID 166440931
(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol
CID 134944064
2-[(2R)-1,1,1-trifluoro-3-nitro-2-phenylpropan-2-yl]sulfanylethylbenzene
CID 134952384
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
CID 11780490
(2R)-1,1,1-trifluoro-3-nitro-2-phenyl-N-(2-phenylethyl)propan-2-amine
CID 147733152
2-nitro-2-(2-phenylethyl)propane-1,3-diol
CID 66837691
[(E)-5-nitro-4-(trifluoromethyl)pent-4-enyl]benzene
CID 125475994
(3R)-1-phenyl-3-(trifluoromethyl)-6-trimethylsilylhex-5-yn-3-ol
CID 71663566
(2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide
CID 164680327
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
1-chloro-2-nitro-1-phenylethanol
CID 174781178

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol (CID 166448616) is 1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol is O=[N+]([O-])CC(O)(CCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol?
The InChIKey is KITPQYJWJVPTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c12-11(13,14)10(16,8-15(17)18)7-6-9-4-2-1-3-5-9/h1-5,16H,6-8H2.
What are the key properties of 1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol?
1,1,1-trifluoro-2-(nitromethyl)-4-phenylbutan-2-ol has a molecular weight of 263.21 g/mol, XLogP of 2.19, 5 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-(nitromethyl)-4-phenylbutan-2-ol is sourced from PubChem (CID 166448616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).