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

C14H9F3O2S — CID 5378504

IUPAC(Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccs1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F3O2S/c15-14(16,17)10-5-3-9(4-6-10)12(13(18)19)8-11-2-1-7-20-11/h1-8H,(H,18,19)/b12-8-
InChIKeyHLEHOMRDYLMPOR-WQLSENKSSA-N
MW298.29 g/mol
LogP4.39
Rot. Bonds3

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

(Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 5378504) has the molecular formula C14H9F3O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is (Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID5378504
Molecular FormulaC14H9F3O2S
Molecular Weight298.29 g/mol
Exact Mass298.03
IUPAC Name(Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccs1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H9F3O2S/c15-14(16,17)10-5-3-9(4-6-10)12(13(18)19)8-11-2-1-7-20-11/h1-8H,(H,18,19)/b12-8-
InChIKeyHLEHOMRDYLMPOR-WQLSENKSSA-N
XLogP4.39
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 ≤ 54.39
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 (Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 5378504) is (Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1cccs1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is HLEHOMRDYLMPOR-WQLSENKSSA-N. The full InChI is InChI=1S/C14H9F3O2S/c15-14(16,17)10-5-3-9(4-6-10)12(13(18)19)8-11-2-1-7-20-11/h1-8H,(H,18,19)/b12-8-.
What are the key properties of (Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 298.29 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-thiophen-2-yl-2-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 5378504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).