3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid

C14H13F3N2O2S — CID 122044336

IUPAC3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NCc2ncc(C(F)(F)F)s2)c1
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)11-7-19-12(22-11)8-18-10-3-1-2-9(6-10)4-5-13(20)21/h1-3,6-7,18H,4-5,8H2,(H,20,21)
InChIKeyMWDNESFPMPTRFY-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.79
Rot. Bonds6

About 3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid

3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid (PubChem CID 122044336) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid
PubChem CID122044336
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NCc2ncc(C(F)(F)F)s2)c1
InChIInChI=1S/C14H13F3N2O2S/c15-14(16,17)11-7-19-12(22-11)8-18-10-3-1-2-9(6-10)4-5-13(20)21/h1-3,6-7,18H,4-5,8H2,(H,20,21)
InChIKeyMWDNESFPMPTRFY-UHFFFAOYSA-N
XLogP3.79
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid (CID 122044336) is 3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid is O=C(O)CCc1cccc(NCc2ncc(C(F)(F)F)s2)c1.
What is the InChIKey of 3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid?
The InChIKey is MWDNESFPMPTRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c15-14(16,17)11-7-19-12(22-11)8-18-10-3-1-2-9(6-10)4-5-13(20)21/h1-3,6-7,18H,4-5,8H2,(H,20,21).
What are the key properties of 3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid?
3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid has a molecular weight of 330.33 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).