3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid

C14H17F2NO2S — CID 79654443

IUPAC3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCC(Sc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H17F2NO2S/c1-2-17-14(13(18)19)6-5-10(8-14)20-9-3-4-11(15)12(16)7-9/h3-4,7,10,17H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyOVKYCHLWUHZRSF-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.04
Rot. Bonds5

About 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid

3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid (PubChem CID 79654443) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
PubChem CID79654443
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCC(Sc2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H17F2NO2S/c1-2-17-14(13(18)19)6-5-10(8-14)20-9-3-4-11(15)12(16)7-9/h3-4,7,10,17H,2,5-6,8H2,1H3,(H,18,19)
InChIKeyOVKYCHLWUHZRSF-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid (CID 79654443) is 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid is CCNC1(C(=O)O)CCC(Sc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid?
The InChIKey is OVKYCHLWUHZRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c1-2-17-14(13(18)19)6-5-10(8-14)20-9-3-4-11(15)12(16)7-9/h3-4,7,10,17H,2,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid?
3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79654443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).