2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid

C14H17BrF2O2S — CID 65278793

IUPAC2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid
SMILESCc1cc(Br)c(C(F)(F)CC2(CC(=O)O)CCCC2)s1
InChIInChI=1S/C14H17BrF2O2S/c1-9-6-10(15)12(20-9)14(16,17)8-13(7-11(18)19)4-2-3-5-13/h6H,2-5,7-8H2,1H3,(H,18,19)
InChIKeyZSVDVHDHZXAQFP-UHFFFAOYSA-N
MW367.26 g/mol
LogP5.34
Rot. Bonds5

About 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid

2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid (PubChem CID 65278793) has the molecular formula C14H17BrF2O2S and a molecular weight of 367.26 g/mol. Its IUPAC name is 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid
PubChem CID65278793
Molecular FormulaC14H17BrF2O2S
Molecular Weight367.26 g/mol
Exact Mass366.01
IUPAC Name2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid
SMILESCc1cc(Br)c(C(F)(F)CC2(CC(=O)O)CCCC2)s1
InChIInChI=1S/C14H17BrF2O2S/c1-9-6-10(15)12(20-9)14(16,17)8-13(7-11(18)19)4-2-3-5-13/h6H,2-5,7-8H2,1H3,(H,18,19)
InChIKeyZSVDVHDHZXAQFP-UHFFFAOYSA-N
XLogP5.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.26
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid (CID 65278793) is 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid is Cc1cc(Br)c(C(F)(F)CC2(CC(=O)O)CCCC2)s1.
What is the InChIKey of 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid?
The InChIKey is ZSVDVHDHZXAQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2O2S/c1-9-6-10(15)12(20-9)14(16,17)8-13(7-11(18)19)4-2-3-5-13/h6H,2-5,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid?
2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid has a molecular weight of 367.26 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 65278793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).