(E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid

C14H9F3O2S — CID 11197281

IUPAC(E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C14H9F3O2S/c15-14(16,17)10-3-1-9(2-4-10)12-7-5-11(20-12)6-8-13(18)19/h1-8H,(H,18,19)/b8-6+
InChIKeyZYPRDKMTPUAQAG-SOFGYWHQSA-N
MW298.29 g/mol
LogP4.53
Rot. Bonds3

About (E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 11197281) has the molecular formula C14H9F3O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is (E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID11197281
Molecular FormulaC14H9F3O2S
Molecular Weight298.29 g/mol
Exact Mass298.03
IUPAC Name(E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C14H9F3O2S/c15-14(16,17)10-3-1-9(2-4-10)12-7-5-11(20-12)6-8-13(18)19/h1-8H,(H,18,19)/b8-6+
InChIKeyZYPRDKMTPUAQAG-SOFGYWHQSA-N
XLogP4.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 54.53
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-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 11197281) is (E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of (E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZYPRDKMTPUAQAG-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H9F3O2S/c15-14(16,17)10-3-1-9(2-4-10)12-7-5-11(20-12)6-8-13(18)19/h1-8H,(H,18,19)/b8-6+.
What are the key properties of (E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 298.29 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 11197281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).