[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone

C12H12BrF3OS — CID 112745449

IUPAC[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone
SMILESO=C(c1scc(C(F)(F)F)c1Br)C1CCCCC1
InChIInChI=1S/C12H12BrF3OS/c13-9-8(12(14,15)16)6-18-11(9)10(17)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeySCEKRAMEVNJXCI-UHFFFAOYSA-N
MW341.19 g/mol
LogP5.29
Rot. Bonds2

About [3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone

[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone (PubChem CID 112745449) has the molecular formula C12H12BrF3OS and a molecular weight of 341.19 g/mol. Its IUPAC name is [3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone
PubChem CID112745449
Molecular FormulaC12H12BrF3OS
Molecular Weight341.19 g/mol
Exact Mass339.97
IUPAC Name[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone
SMILESO=C(c1scc(C(F)(F)F)c1Br)C1CCCCC1
InChIInChI=1S/C12H12BrF3OS/c13-9-8(12(14,15)16)6-18-11(9)10(17)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeySCEKRAMEVNJXCI-UHFFFAOYSA-N
XLogP5.29
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 ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone?
The IUPAC name of [3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone (CID 112745449) is [3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone.
What is the SMILES notation for [3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone?
The canonical SMILES for [3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone is O=C(c1scc(C(F)(F)F)c1Br)C1CCCCC1.
What is the InChIKey of [3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone?
The InChIKey is SCEKRAMEVNJXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3OS/c13-9-8(12(14,15)16)6-18-11(9)10(17)7-4-2-1-3-5-7/h6-7H,1-5H2.
What are the key properties of [3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone?
[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone has a molecular weight of 341.19 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(trifluoromethyl)thiophen-2-yl]-cyclohexylmethanone is sourced from PubChem (CID 112745449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).