3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol

C11H12F4OS — CID 107303712

IUPAC3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H12F4OS/c1-7(4-5-16)17-10-3-2-8(6-9(10)12)11(13,14)15/h2-3,6-7,16H,4-5H2,1H3
InChIKeyUIHYVCMPFHAUJV-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.71
Rot. Bonds4

About 3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol

3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol (PubChem CID 107303712) has the molecular formula C11H12F4OS and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol
PubChem CID107303712
Molecular FormulaC11H12F4OS
Molecular Weight268.27 g/mol
Exact Mass268.05
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H12F4OS/c1-7(4-5-16)17-10-3-2-8(6-9(10)12)11(13,14)15/h2-3,6-7,16H,4-5H2,1H3
InChIKeyUIHYVCMPFHAUJV-UHFFFAOYSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-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

3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 66138579
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
(1S,2R)-2-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131356033
4-[2-fluoro-4-(trifluoromethyl)anilino]pentan-1-ol
CID 113254397
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263247
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263236
2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 150048399
3-(2-amino-4-bromophenyl)sulfanylbutan-1-ol
CID 66103687
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244
2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
CID 162605330
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263245
(1S,2R)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171268919

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol (CID 107303712) is 3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol is CC(CCO)Sc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol?
The InChIKey is UIHYVCMPFHAUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4OS/c1-7(4-5-16)17-10-3-2-8(6-9(10)12)11(13,14)15/h2-3,6-7,16H,4-5H2,1H3.
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol?
3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol has a molecular weight of 268.27 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol is sourced from PubChem (CID 107303712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).