2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid

C18H18F3NO3S — CID 11417761

IUPAC2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid
SMILESCN(CCOc1ccccc1Sc1ccc(C(F)(F)F)cc1)CC(=O)O
InChIInChI=1S/C18H18F3NO3S/c1-22(12-17(23)24)10-11-25-15-4-2-3-5-16(15)26-14-8-6-13(7-9-14)18(19,20)21/h2-9H,10-12H2,1H3,(H,23,24)
InChIKeyVTQFBVJATGTEHU-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.25
Rot. Bonds8

About 2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid

2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid (PubChem CID 11417761) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid
PubChem CID11417761
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid
SMILESCN(CCOc1ccccc1Sc1ccc(C(F)(F)F)cc1)CC(=O)O
InChIInChI=1S/C18H18F3NO3S/c1-22(12-17(23)24)10-11-25-15-4-2-3-5-16(15)26-14-8-6-13(7-9-14)18(19,20)21/h2-9H,10-12H2,1H3,(H,23,24)
InChIKeyVTQFBVJATGTEHU-UHFFFAOYSA-N
XLogP4.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid (CID 11417761) is 2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid is CN(CCOc1ccccc1Sc1ccc(C(F)(F)F)cc1)CC(=O)O.
What is the InChIKey of 2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid?
The InChIKey is VTQFBVJATGTEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-22(12-17(23)24)10-11-25-15-4-2-3-5-16(15)26-14-8-6-13(7-9-14)18(19,20)21/h2-9H,10-12H2,1H3,(H,23,24).
What are the key properties of 2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid?
2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid has a molecular weight of 385.41 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic acid is sourced from PubChem (CID 11417761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).