[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone

C12H10F4OS — CID 107288246

IUPAC[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone
SMILESO=C(c1ccc(C(F)(F)F)c(F)c1)C1CCCS1
InChIInChI=1S/C12H10F4OS/c13-9-6-7(3-4-8(9)12(14,15)16)11(17)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2
InChIKeyASLUGIQDBCWBFF-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.92
Rot. Bonds2

About [3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone

[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone (PubChem CID 107288246) has the molecular formula C12H10F4OS and a molecular weight of 278.27 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone
PubChem CID107288246
Molecular FormulaC12H10F4OS
Molecular Weight278.27 g/mol
Exact Mass278.04
IUPAC Name[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone
SMILESO=C(c1ccc(C(F)(F)F)c(F)c1)C1CCCS1
InChIInChI=1S/C12H10F4OS/c13-9-6-7(3-4-8(9)12(14,15)16)11(17)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2
InChIKeyASLUGIQDBCWBFF-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone?
The IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone (CID 107288246) is [3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone.
What is the SMILES notation for [3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone?
The canonical SMILES for [3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone is O=C(c1ccc(C(F)(F)F)c(F)c1)C1CCCS1.
What is the InChIKey of [3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone?
The InChIKey is ASLUGIQDBCWBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4OS/c13-9-6-7(3-4-8(9)12(14,15)16)11(17)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2.
What are the key properties of [3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone?
[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone has a molecular weight of 278.27 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-2-yl)methanone is sourced from PubChem (CID 107288246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).