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

C14H18F3NO2S — CID 60839643

IUPAC2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
SMILESCC(C)N(CCSc1cccc(C(F)(F)F)c1)CC(=O)O
InChIInChI=1S/C14H18F3NO2S/c1-10(2)18(9-13(19)20)6-7-21-12-5-3-4-11(8-12)14(15,16)17/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyMXTQEPGRRMIIMD-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.59
Rot. Bonds7

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

2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid (PubChem CID 60839643) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
PubChem CID60839643
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
SMILESCC(C)N(CCSc1cccc(C(F)(F)F)c1)CC(=O)O
InChIInChI=1S/C14H18F3NO2S/c1-10(2)18(9-13(19)20)6-7-21-12-5-3-4-11(8-12)14(15,16)17/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyMXTQEPGRRMIIMD-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The IUPAC name of 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid (CID 60839643) is 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid.
What is the SMILES notation for 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The canonical SMILES for 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid is CC(C)N(CCSc1cccc(C(F)(F)F)c1)CC(=O)O.
What is the InChIKey of 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The InChIKey is MXTQEPGRRMIIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-10(2)18(9-13(19)20)6-7-21-12-5-3-4-11(8-12)14(15,16)17/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid has a molecular weight of 321.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid is sourced from PubChem (CID 60839643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).