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

C12H4BrClF4OS — CID 80531762

IUPAC(5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(Cl)c(Br)s1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H4BrClF4OS/c13-11-7(14)4-8(20-11)10(19)5-2-1-3-6(9(5)15)12(16,17)18/h1-4H
InChIKeyKLUYPBXHERYYEY-UHFFFAOYSA-N
MW387.58 g/mol
LogP5.55
Rot. Bonds2

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

(5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 80531762) has the molecular formula C12H4BrClF4OS and a molecular weight of 387.58 g/mol. Its IUPAC name is (5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID80531762
Molecular FormulaC12H4BrClF4OS
Molecular Weight387.58 g/mol
Exact Mass385.88
IUPAC Name(5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(Cl)c(Br)s1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H4BrClF4OS/c13-11-7(14)4-8(20-11)10(19)5-2-1-3-6(9(5)15)12(16,17)18/h1-4H
InChIKeyKLUYPBXHERYYEY-UHFFFAOYSA-N
XLogP5.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-4-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methanone
CID 81479635
(5-bromo-4-chlorothiophen-2-yl)-(5-bromo-2-fluorophenyl)methanone
CID 80531586
(5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanol
CID 80532331
2-fluoro-3-(trifluoromethyl)benzoyl chloride
CID 2737559
(5-bromo-4-chlorothiophen-2-yl)-(3-chlorophenyl)methanone
CID 80531681
(3-chloro-2-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methanone
CID 102763206
(5-bromo-4-chlorothiophen-2-yl)-(2-fluoro-6-methoxyphenyl)methanone
CID 80531764
2-fluoro-N-hydroxy-3-(trifluoromethyl)benzamide
CID 18696136
(4-bromo-3-chloro-2-fluorophenyl)-(4,5-dibromothiophen-2-yl)methanone
CID 106764125
(5-bromo-4-chlorothiophen-2-yl)-(2,5-dimethylphenyl)methanone
CID 80531818
(3-chloro-2-fluorophenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 81266841
(5-bromo-4-chlorothiophen-2-yl)-(2,4-diaminophenyl)methanone
CID 80532463

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 80531762) is (5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is O=C(c1cc(Cl)c(Br)s1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of (5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is KLUYPBXHERYYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrClF4OS/c13-11-7(14)4-8(20-11)10(19)5-2-1-3-6(9(5)15)12(16,17)18/h1-4H.
What are the key properties of (5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
(5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 387.58 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-chlorothiophen-2-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 80531762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).