2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid

C14H17ClF2O2S — CID 43804881

IUPAC2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(F)(F)c2ccc(Cl)s2)CCCCC1
InChIInChI=1S/C14H17ClF2O2S/c15-11-5-4-10(20-11)14(16,17)9-13(8-12(18)19)6-2-1-3-7-13/h4-5H,1-3,6-9H2,(H,18,19)
InChIKeyFIACIEHHXODAHE-UHFFFAOYSA-N
MW322.80 g/mol
LogP5.31
Rot. Bonds5

About 2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid

2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid (PubChem CID 43804881) has the molecular formula C14H17ClF2O2S and a molecular weight of 322.80 g/mol. Its IUPAC name is 2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid
PubChem CID43804881
Molecular FormulaC14H17ClF2O2S
Molecular Weight322.80 g/mol
Exact Mass322.06
IUPAC Name2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(F)(F)c2ccc(Cl)s2)CCCCC1
InChIInChI=1S/C14H17ClF2O2S/c15-11-5-4-10(20-11)14(16,17)9-13(8-12(18)19)6-2-1-3-7-13/h4-5H,1-3,6-9H2,(H,18,19)
InChIKeyFIACIEHHXODAHE-UHFFFAOYSA-N
XLogP5.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.80
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid (CID 43804881) is 2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(F)(F)c2ccc(Cl)s2)CCCCC1.
What is the InChIKey of 2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid?
The InChIKey is FIACIEHHXODAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2O2S/c15-11-5-4-10(20-11)14(16,17)9-13(8-12(18)19)6-2-1-3-7-13/h4-5H,1-3,6-9H2,(H,18,19).
What are the key properties of 2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid?
2-[1-[2-(5-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid has a molecular weight of 322.80 g/mol, XLogP of 5.31, 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-chlorothiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 43804881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).