(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid

C14H9F3O3 — CID 736688

IUPAC(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C14H9F3O3/c15-14(16,17)10-3-1-2-9(8-10)12-6-4-11(20-12)5-7-13(18)19/h1-8H,(H,18,19)/b7-5+
InChIKeyOKBNJJZCIKXUFE-FNORWQNLSA-N
MW282.22 g/mol
LogP4.06
Rot. Bonds3

About (E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid

(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid (PubChem CID 736688) has the molecular formula C14H9F3O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is (E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
PubChem CID736688
Molecular FormulaC14H9F3O3
Molecular Weight282.22 g/mol
Exact Mass282.05
IUPAC Name(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C14H9F3O3/c15-14(16,17)10-3-1-2-9(8-10)12-6-4-11(20-12)5-7-13(18)19/h1-8H,(H,18,19)/b7-5+
InChIKeyOKBNJJZCIKXUFE-FNORWQNLSA-N
XLogP4.06
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid (CID 736688) is (E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of (E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is OKBNJJZCIKXUFE-FNORWQNLSA-N. The full InChI is InChI=1S/C14H9F3O3/c15-14(16,17)10-3-1-2-9(8-10)12-6-4-11(20-12)5-7-13(18)19/h1-8H,(H,18,19)/b7-5+.
What are the key properties of (E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 282.22 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 736688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).