2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid

C14H14Cl2F3NO3S — CID 89006832

IUPAC2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCN1Sc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H14Cl2F3NO3S/c15-10-4-8(14(17,18)19)5-11(16)13(10)24-20-3-1-2-9(20)6-23-7-12(21)22/h4-5,9H,1-3,6-7H2,(H,21,22)
InChIKeyZOWCTELLEBZQFT-UHFFFAOYSA-N
MW404.24 g/mol
LogP4.58
Rot. Bonds6

About 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid

2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid (PubChem CID 89006832) has the molecular formula C14H14Cl2F3NO3S and a molecular weight of 404.24 g/mol. Its IUPAC name is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid
PubChem CID89006832
Molecular FormulaC14H14Cl2F3NO3S
Molecular Weight404.24 g/mol
Exact Mass403.00
IUPAC Name2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid
SMILESO=C(O)COCC1CCCN1Sc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H14Cl2F3NO3S/c15-10-4-8(14(17,18)19)5-11(16)13(10)24-20-3-1-2-9(20)6-23-7-12(21)22/h4-5,9H,1-3,6-7H2,(H,21,22)
InChIKeyZOWCTELLEBZQFT-UHFFFAOYSA-N
XLogP4.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid (CID 89006832) is 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid is O=C(O)COCC1CCCN1Sc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid?
The InChIKey is ZOWCTELLEBZQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F3NO3S/c15-10-4-8(14(17,18)19)5-11(16)13(10)24-20-3-1-2-9(20)6-23-7-12(21)22/h4-5,9H,1-3,6-7H2,(H,21,22).
What are the key properties of 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid?
2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid has a molecular weight of 404.24 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfanylpyrrolidin-2-yl]methoxy]acetic acid is sourced from PubChem (CID 89006832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).