(4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone

C12H12BrF3OS — CID 105115963

IUPAC(4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(c1cscc1Br)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H12BrF3OS/c13-10-6-18-5-9(10)11(17)7-2-1-3-8(4-7)12(14,15)16/h5-8H,1-4H2
InChIKeyXVASHQRIYCWMIZ-UHFFFAOYSA-N
MW341.19 g/mol
LogP5.06
Rot. Bonds2

About (4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone

(4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 105115963) has the molecular formula C12H12BrF3OS and a molecular weight of 341.19 g/mol. Its IUPAC name is (4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
PubChem CID105115963
Molecular FormulaC12H12BrF3OS
Molecular Weight341.19 g/mol
Exact Mass339.97
IUPAC Name(4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(c1cscc1Br)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H12BrF3OS/c13-10-6-18-5-9(10)11(17)7-2-1-3-8(4-7)12(14,15)16/h5-8H,1-4H2
InChIKeyXVASHQRIYCWMIZ-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.19
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of (4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone (CID 105115963) is (4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for (4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for (4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone is O=C(c1cscc1Br)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of (4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is XVASHQRIYCWMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3OS/c13-10-6-18-5-9(10)11(17)7-2-1-3-8(4-7)12(14,15)16/h5-8H,1-4H2.
What are the key properties of (4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone?
(4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 341.19 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 105115963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).