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

C12H5Br2F3O2S — CID 114971371

IUPAC(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H5Br2F3O2S/c13-8-5-9(20-11(8)14)10(18)6-2-1-3-7(4-6)19-12(15,16)17/h1-5H
InChIKeyIDKCCOPTUDXWBP-UHFFFAOYSA-N
MW430.04 g/mol
LogP5.40
Rot. Bonds3

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

(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 114971371) has the molecular formula C12H5Br2F3O2S and a molecular weight of 430.04 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID114971371
Molecular FormulaC12H5Br2F3O2S
Molecular Weight430.04 g/mol
Exact Mass427.83
IUPAC Name(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H5Br2F3O2S/c13-8-5-9(20-11(8)14)10(18)6-2-1-3-7(4-6)19-12(15,16)17/h1-5H
InChIKeyIDKCCOPTUDXWBP-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.04
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
CID 159656585
(2-bromo-6-fluorophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 114885417
(4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116582102
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
(4-amino-3-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116554006
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
(5-bromo-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methanone
CID 79996537
(1-methylpyrazol-3-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 65195644
(3-amino-4-pyridinyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 53414379

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone (CID 114971371) is (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)(F)F)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is IDKCCOPTUDXWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Br2F3O2S/c13-8-5-9(20-11(8)14)10(18)6-2-1-3-7(4-6)19-12(15,16)17/h1-5H.
What are the key properties of (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone?
(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 430.04 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 114971371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).