(5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

C13H7BrF4OS — CID 79997568

IUPAC(5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(=O)c2ccc(F)c(C(F)(F)F)c2)sc1Br
InChIInChI=1S/C13H7BrF4OS/c1-6-4-10(20-12(6)14)11(19)7-2-3-9(15)8(5-7)13(16,17)18/h2-5H,1H3
InChIKeyPTXDWRGRNXCWBK-UHFFFAOYSA-N
MW367.16 g/mol
LogP5.21
Rot. Bonds2

About (5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

(5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 79997568) has the molecular formula C13H7BrF4OS and a molecular weight of 367.16 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID79997568
Molecular FormulaC13H7BrF4OS
Molecular Weight367.16 g/mol
Exact Mass365.93
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(=O)c2ccc(F)c(C(F)(F)F)c2)sc1Br
InChIInChI=1S/C13H7BrF4OS/c1-6-4-10(20-12(6)14)11(19)7-2-3-9(15)8(5-7)13(16,17)18/h2-5H,1H3
InChIKeyPTXDWRGRNXCWBK-UHFFFAOYSA-N
XLogP5.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.16
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 79997568) is (5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is Cc1cc(C(=O)c2ccc(F)c(C(F)(F)F)c2)sc1Br.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is PTXDWRGRNXCWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF4OS/c1-6-4-10(20-12(6)14)11(19)7-2-3-9(15)8(5-7)13(16,17)18/h2-5H,1H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
(5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 367.16 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 79997568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).