2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol

C13H17F3O2S — CID 116627901

IUPAC2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESCOc1ccccc1CC(CO)CCSC(F)(F)F
InChIInChI=1S/C13H17F3O2S/c1-18-12-5-3-2-4-11(12)8-10(9-17)6-7-19-13(14,15)16/h2-5,10,17H,6-9H2,1H3
InChIKeyFXUVEDDJNHIEGK-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.49
Rot. Bonds7

About 2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol

2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol (PubChem CID 116627901) has the molecular formula C13H17F3O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol
PubChem CID116627901
Molecular FormulaC13H17F3O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESCOc1ccccc1CC(CO)CCSC(F)(F)F
InChIInChI=1S/C13H17F3O2S/c1-18-12-5-3-2-4-11(12)8-10(9-17)6-7-19-13(14,15)16/h2-5,10,17H,6-9H2,1H3
InChIKeyFXUVEDDJNHIEGK-UHFFFAOYSA-N
XLogP3.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-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-(ethoxymethyl)-3-(2-methoxyphenyl)propan-1-ol
CID 103985033
2-[(2,4-difluorophenyl)methyl]-3-(2-methoxyphenyl)propan-1-ol
CID 66058898
2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734391
2-[(2-chloro-5-fluorophenyl)methyl]-3-(2-methoxyphenyl)propan-1-ol
CID 102621217
2-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylpentan-1-ol
CID 113453955
(2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol
CID 158657667
N-methyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617664
(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555
1-[2-(chloromethyl)pentyl]-2-methoxybenzene
CID 66034984
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
(2-(111C)methoxyphenyl)methanol
CID 59897789
1-[2-(chloromethyl)butyl]-2-methoxybenzene
CID 66035902

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol (CID 116627901) is 2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol is COc1ccccc1CC(CO)CCSC(F)(F)F.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol?
The InChIKey is FXUVEDDJNHIEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2S/c1-18-12-5-3-2-4-11(12)8-10(9-17)6-7-19-13(14,15)16/h2-5,10,17H,6-9H2,1H3.
What are the key properties of 2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol?
2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol has a molecular weight of 294.34 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol is sourced from PubChem (CID 116627901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).