(4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone

C12H5Br2F3OS — CID 80532521

IUPAC(4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H5Br2F3OS/c13-8-5-9(19-11(8)14)10(18)6-2-1-3-7(4-6)12(15,16)17/h1-5H
InChIKeyVCVYKZOKQJNERJ-UHFFFAOYSA-N
MW414.04 g/mol
LogP5.52
Rot. Bonds2

About (4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone

(4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 80532521) has the molecular formula C12H5Br2F3OS and a molecular weight of 414.04 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone
PubChem CID80532521
Molecular FormulaC12H5Br2F3OS
Molecular Weight414.04 g/mol
Exact Mass411.84
IUPAC Name(4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H5Br2F3OS/c13-8-5-9(19-11(8)14)10(18)6-2-1-3-7(4-6)12(15,16)17/h1-5H
InChIKeyVCVYKZOKQJNERJ-UHFFFAOYSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.04
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 114971371
(4,5-dibromothiophen-2-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 80532481
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
(4-bromothiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 79595938
(4-bromo-3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 114970207
(3-bromo-2,6-difluorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 106941639
[2-[(2-bromophenyl)methylamino]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 142615628
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
N-hydroxy-2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 88704396
1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 80532396
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
(3,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43338250

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone (CID 80532521) is (4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is VCVYKZOKQJNERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br2F3OS/c13-8-5-9(19-11(8)14)10(18)6-2-1-3-7(4-6)12(15,16)17/h1-5H.
What are the key properties of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
(4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 414.04 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 80532521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).