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

C12H14Br2F2OS — CID 114225917

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol
SMILESOC(CC1CCCC(F)(F)C1)c1cc(Br)sc1Br
InChIInChI=1S/C12H14Br2F2OS/c13-10-5-8(11(14)18-10)9(17)4-7-2-1-3-12(15,16)6-7/h5,7,9,17H,1-4,6H2
InChIKeyHZIVFPKJYVTLQQ-UHFFFAOYSA-N
MW404.11 g/mol
LogP5.52
Rot. Bonds3

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

1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol (PubChem CID 114225917) has the molecular formula C12H14Br2F2OS and a molecular weight of 404.11 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol
PubChem CID114225917
Molecular FormulaC12H14Br2F2OS
Molecular Weight404.11 g/mol
Exact Mass401.91
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol
SMILESOC(CC1CCCC(F)(F)C1)c1cc(Br)sc1Br
InChIInChI=1S/C12H14Br2F2OS/c13-10-5-8(11(14)18-10)9(17)4-7-2-1-3-12(15,16)6-7/h5,7,9,17H,1-4,6H2
InChIKeyHZIVFPKJYVTLQQ-UHFFFAOYSA-N
XLogP5.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.11
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol (CID 114225917) is 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol is OC(CC1CCCC(F)(F)C1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol?
The InChIKey is HZIVFPKJYVTLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2F2OS/c13-10-5-8(11(14)18-10)9(17)4-7-2-1-3-12(15,16)6-7/h5,7,9,17H,1-4,6H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol?
1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanol has a molecular weight of 404.11 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 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)ethanol is sourced from PubChem (CID 114225917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).