2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid

C13H15BrF2O2S — CID 61104567

IUPAC2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(F)(F)c2ccc(Br)s2)CCCC1
InChIInChI=1S/C13H15BrF2O2S/c14-10-4-3-9(19-10)13(15,16)8-12(7-11(17)18)5-1-2-6-12/h3-4H,1-2,5-8H2,(H,17,18)
InChIKeyQSPZKTVTWPZANO-UHFFFAOYSA-N
MW353.23 g/mol
LogP5.03
Rot. Bonds5

About 2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid

2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid (PubChem CID 61104567) has the molecular formula C13H15BrF2O2S and a molecular weight of 353.23 g/mol. Its IUPAC name is 2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid
PubChem CID61104567
Molecular FormulaC13H15BrF2O2S
Molecular Weight353.23 g/mol
Exact Mass351.99
IUPAC Name2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid
SMILESO=C(O)CC1(CC(F)(F)c2ccc(Br)s2)CCCC1
InChIInChI=1S/C13H15BrF2O2S/c14-10-4-3-9(19-10)13(15,16)8-12(7-11(17)18)5-1-2-6-12/h3-4H,1-2,5-8H2,(H,17,18)
InChIKeyQSPZKTVTWPZANO-UHFFFAOYSA-N
XLogP5.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.23
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid 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 2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid (CID 61104567) is 2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid is O=C(O)CC1(CC(F)(F)c2ccc(Br)s2)CCCC1.
What is the InChIKey of 2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid?
The InChIKey is QSPZKTVTWPZANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O2S/c14-10-4-3-9(19-10)13(15,16)8-12(7-11(17)18)5-1-2-6-12/h3-4H,1-2,5-8H2,(H,17,18).
What are the key properties of 2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid?
2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid has a molecular weight of 353.23 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-bromothiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 61104567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).