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

C12H15BrF2OS — CID 114224457

IUPAC1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol
SMILESOC(CC1CCCC(F)(F)C1)c1ccc(Br)s1
InChIInChI=1S/C12H15BrF2OS/c13-11-4-3-10(17-11)9(16)6-8-2-1-5-12(14,15)7-8/h3-4,8-9,16H,1-2,5-7H2
InChIKeyKFWODSAOILPGGH-UHFFFAOYSA-N
MW325.22 g/mol
LogP4.76
Rot. Bonds3

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

1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol (PubChem CID 114224457) has the molecular formula C12H15BrF2OS and a molecular weight of 325.22 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol
PubChem CID114224457
Molecular FormulaC12H15BrF2OS
Molecular Weight325.22 g/mol
Exact Mass324.00
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol
SMILESOC(CC1CCCC(F)(F)C1)c1ccc(Br)s1
InChIInChI=1S/C12H15BrF2OS/c13-11-4-3-10(17-11)9(16)6-8-2-1-5-12(14,15)7-8/h3-4,8-9,16H,1-2,5-7H2
InChIKeyKFWODSAOILPGGH-UHFFFAOYSA-N
XLogP4.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol (CID 114224457) is 1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol is OC(CC1CCCC(F)(F)C1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol?
The InChIKey is KFWODSAOILPGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2OS/c13-11-4-3-10(17-11)9(16)6-8-2-1-5-12(14,15)7-8/h3-4,8-9,16H,1-2,5-7H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol?
1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol has a molecular weight of 325.22 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(3,3-difluorocyclohexyl)ethanol is sourced from PubChem (CID 114224457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).