2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C15H13F3N2O3 — CID 156537541

IUPAC2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(CCC(F)(F)F)cc2)no1)C(=O)O
InChIInChI=1S/C15H13F3N2O3/c1-9(14(21)22)8-12-19-13(20-23-12)11-4-2-10(3-5-11)6-7-15(16,17)18/h2-5H,1,6-8H2,(H,21,22)
InChIKeySVSLWWYRGQDCKR-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.41
Rot. Bonds6

About 2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156537541) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156537541
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(CCC(F)(F)F)cc2)no1)C(=O)O
InChIInChI=1S/C15H13F3N2O3/c1-9(14(21)22)8-12-19-13(20-23-12)11-4-2-10(3-5-11)6-7-15(16,17)18/h2-5H,1,6-8H2,(H,21,22)
InChIKeySVSLWWYRGQDCKR-UHFFFAOYSA-N
XLogP3.41
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156537541) is 2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(-c2ccc(CCC(F)(F)F)cc2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is SVSLWWYRGQDCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-9(14(21)22)8-12-19-13(20-23-12)11-4-2-10(3-5-11)6-7-15(16,17)18/h2-5H,1,6-8H2,(H,21,22).
What are the key properties of 2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 326.27 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(3,3,3-trifluoropropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156537541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).