2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid

C14H16F3NO2S — CID 60832923

IUPAC2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
SMILESO=C(O)CN(CCSc1cccc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)10-2-1-3-12(8-10)21-7-6-18(9-13(19)20)11-4-5-11/h1-3,8,11H,4-7,9H2,(H,19,20)
InChIKeyDBBHGGKQCQETNC-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.35
Rot. Bonds7

About 2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid

2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid (PubChem CID 60832923) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
PubChem CID60832923
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
SMILESO=C(O)CN(CCSc1cccc(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)10-2-1-3-12(8-10)21-7-6-18(9-13(19)20)11-4-5-11/h1-3,8,11H,4-7,9H2,(H,19,20)
InChIKeyDBBHGGKQCQETNC-UHFFFAOYSA-N
XLogP3.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid (CID 60832923) is 2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid is O=C(O)CN(CCSc1cccc(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The InChIKey is DBBHGGKQCQETNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c15-14(16,17)10-2-1-3-12(8-10)21-7-6-18(9-13(19)20)11-4-5-11/h1-3,8,11H,4-7,9H2,(H,19,20).
What are the key properties of 2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid has a molecular weight of 319.35 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid is sourced from PubChem (CID 60832923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).