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

C16H14F4OS — CID 58022620

IUPAC3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
SMILESOCCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C16H14F4OS/c17-15-10-14(7-6-11(15)3-2-8-21)22-13-5-1-4-12(9-13)16(18,19)20/h1,4-7,9-10,21H,2-3,8H2
InChIKeyILLIUSNWKUTQOX-UHFFFAOYSA-N
MW330.35 g/mol
LogP4.92
Rot. Bonds5

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

3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol (PubChem CID 58022620) has the molecular formula C16H14F4OS and a molecular weight of 330.35 g/mol. Its IUPAC name is 3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
PubChem CID58022620
Molecular FormulaC16H14F4OS
Molecular Weight330.35 g/mol
Exact Mass330.07
IUPAC Name3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
SMILESOCCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C16H14F4OS/c17-15-10-14(7-6-11(15)3-2-8-21)22-13-5-1-4-12(9-13)16(18,19)20/h1,4-7,9-10,21H,2-3,8H2
InChIKeyILLIUSNWKUTQOX-UHFFFAOYSA-N
XLogP4.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
The IUPAC name of 3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol (CID 58022620) is 3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol.
What is the SMILES notation for 3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
The canonical SMILES for 3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol is OCCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
The InChIKey is ILLIUSNWKUTQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4OS/c17-15-10-14(7-6-11(15)3-2-8-21)22-13-5-1-4-12(9-13)16(18,19)20/h1,4-7,9-10,21H,2-3,8H2.
What are the key properties of 3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol?
3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol has a molecular weight of 330.35 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol is sourced from PubChem (CID 58022620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).