2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid

C13H13ClF3NO2S — CID 58466045

IUPAC2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H13ClF3NO2S/c14-11-2-1-8(5-10(11)13(15,16)17)18-4-3-9(6-18)21-7-12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20)
InChIKeyMFEALMJCCPRKOC-UHFFFAOYSA-N
MW339.77 g/mol
LogP3.76
Rot. Bonds4

About 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid

2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 58466045) has the molecular formula C13H13ClF3NO2S and a molecular weight of 339.77 g/mol. Its IUPAC name is 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid
PubChem CID58466045
Molecular FormulaC13H13ClF3NO2S
Molecular Weight339.77 g/mol
Exact Mass339.03
IUPAC Name2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H13ClF3NO2S/c14-11-2-1-8(5-10(11)13(15,16)17)18-4-3-9(6-18)21-7-12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20)
InChIKeyMFEALMJCCPRKOC-UHFFFAOYSA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
1-[4-chloro-3-(trifluoromethyl)phenyl]-N-propylpyrrolidin-3-amine
CID 60860952
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113080051
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclohexylmethanone
CID 113080057
1-[4-chloro-3-(trifluoromethyl)phenyl]-N-propylpiperidin-4-amine
CID 60860788
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43860519
4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide
CID 55029458
2-[1-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidin-3-yl]sulfanylacetic acid
CID 162561847
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane
CID 64945131
1-[4-chloro-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
CID 55029975
3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine
CID 64923878
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid
CID 115560400

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid (CID 58466045) is 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid is O=C(O)CSC1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is MFEALMJCCPRKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2S/c14-11-2-1-8(5-10(11)13(15,16)17)18-4-3-9(6-18)21-7-12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20).
What are the key properties of 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid?
2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 339.77 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 58466045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).