1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone

C12H12Br2F2OS — CID 114225680

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESO=C(CC1CCCC(F)(F)C1)c1cc(Br)sc1Br
InChIInChI=1S/C12H12Br2F2OS/c13-10-5-8(11(14)18-10)9(17)4-7-2-1-3-12(15,16)6-7/h5,7H,1-4,6H2
InChIKeyBBLWCLQDHZJWKJ-UHFFFAOYSA-N
MW402.10 g/mol
LogP5.67
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone (PubChem CID 114225680) has the molecular formula C12H12Br2F2OS and a molecular weight of 402.10 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone
PubChem CID114225680
Molecular FormulaC12H12Br2F2OS
Molecular Weight402.10 g/mol
Exact Mass399.89
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESO=C(CC1CCCC(F)(F)C1)c1cc(Br)sc1Br
InChIInChI=1S/C12H12Br2F2OS/c13-10-5-8(11(14)18-10)9(17)4-7-2-1-3-12(15,16)6-7/h5,7H,1-4,6H2
InChIKeyBBLWCLQDHZJWKJ-UHFFFAOYSA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.10
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-Bromothiophen-2-yl)-2-phenylethan-1-one
CID 1491416
(E)-3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 6141148
3-(5-Bromothiophen-2-yl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 4528691
2-Bromo-5-(4-fluorophenylcarbonyl)thiophene
CID 19963306
1-(5-Bromothiophen-2-yl)-2-(3-fluorophenyl)ethanone
CID 61078975
(5-Bromo-4-methylthiophen-2-yl)-(2-fluorophenyl)methanone
CID 79997486
1-(5-Bromothiophen-2-yl)-2-(2,6-difluorophenyl)ethanone
CID 80374421
(2,3,5,6-Tetrafluorophenyl)(5-bromothien-2-yl)methanone
CID 86078978
2-(5-Bromothiophen-2-yl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone
CID 89634419
1-(5-Bromothiophen-2-yl)-5-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 166940464
(E)-3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 8826931
(E)-3-(5-bromothiophen-2-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853750

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone (CID 114225680) is 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone is O=C(CC1CCCC(F)(F)C1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone?
The InChIKey is BBLWCLQDHZJWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F2OS/c13-10-5-8(11(14)18-10)9(17)4-7-2-1-3-12(15,16)6-7/h5,7H,1-4,6H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone has a molecular weight of 402.10 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone is sourced from PubChem (CID 114225680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).