(1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane

C21H26F2O2 — CID 161209370

IUPAC(1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane
SMILESCC(C)(C)CC[C@H](O)c1cccc(F)c1.Fc1cccc([C@@H]2CO2)c1
InChIInChI=1S/C13H19FO.C8H7FO/c1-13(2,3)8-7-12(15)10-5-4-6-11(14)9-10;9-7-3-1-2-6(4-7)8-5-10-8/h4-6,9,12,15H,7-8H2,1-3H3;1-4,8H,5H2/t12-;8-/m00/s1
InChIKeyUWAKZTMGTRUOCV-KEUUFYAISA-N
MW348.43 g/mol
LogP5.58
Rot. Bonds4

About (1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane

(1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane (PubChem CID 161209370) has the molecular formula C21H26F2O2 and a molecular weight of 348.43 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane
PubChem CID161209370
Molecular FormulaC21H26F2O2
Molecular Weight348.43 g/mol
Exact Mass348.19
IUPAC Name(1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane
SMILESCC(C)(C)CC[C@H](O)c1cccc(F)c1.Fc1cccc([C@@H]2CO2)c1
InChIInChI=1S/C13H19FO.C8H7FO/c1-13(2,3)8-7-12(15)10-5-4-6-11(14)9-10;9-7-3-1-2-6(4-7)8-5-10-8/h4-6,9,12,15H,7-8H2,1-3H3;1-4,8H,5H2/t12-;8-/m00/s1
InChIKeyUWAKZTMGTRUOCV-KEUUFYAISA-N
XLogP5.58
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.43
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane 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

(1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride
CID 158976565
5,5,5-trifluoro-1-(3-fluorophenyl)pentan-1-ol
CID 115515411
3-(4-tert-butylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 62630321
3-(1,3-dioxan-2-yl)-1-(3-fluorophenyl)propan-1-ol
CID 91658309
(1R)-3-(1,3-dioxan-2-yl)-1-(3-fluorophenyl)propan-1-ol
CID 97293344
3-(2,5-dimethylmorpholin-4-yl)-1-(3-fluorophenyl)propan-1-ol
CID 62629462
1-(3-fluorophenyl)hexan-1-ol
CID 62607026
(1R)-2-(tert-butylamino)-1-(3-fluorophenyl)ethanol
CID 67354588
1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 105078293
1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 114454141
1-(3-fluorophenyl)-3-[methyl(oxan-4-yl)amino]propan-1-ol
CID 62630319
1-(4-fluorophenyl)-2-[2-(3-fluorophenyl)morpholin-4-yl]ethanol
CID 110928538

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane?
The IUPAC name of (1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane (CID 161209370) is (1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane is CC(C)(C)CC[C@H](O)c1cccc(F)c1.Fc1cccc([C@@H]2CO2)c1.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane?
The InChIKey is UWAKZTMGTRUOCV-KEUUFYAISA-N. The full InChI is InChI=1S/C13H19FO.C8H7FO/c1-13(2,3)8-7-12(15)10-5-4-6-11(14)9-10;9-7-3-1-2-6(4-7)8-5-10-8/h4-6,9,12,15H,7-8H2,1-3H3;1-4,8H,5H2/t12-;8-/m00/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane?
(1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane has a molecular weight of 348.43 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane is sourced from PubChem (CID 161209370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).