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

C20H14F6O4 — CID 139194601

IUPAC(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(F)(F)F)cc1.O=C(O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C10H7F3O2/c2*11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h2*1-6H,(H,14,15)/b2*6-3+
InChIKeyWYQIGQHYCMNMOX-FFSXNKAYSA-N
MW432.32 g/mol
LogP5.61
Rot. Bonds4

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

(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 139194601) has the molecular formula C20H14F6O4 and a molecular weight of 432.32 g/mol. Its IUPAC name is (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID139194601
Molecular FormulaC20H14F6O4
Molecular Weight432.32 g/mol
Exact Mass432.08
IUPAC Name(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(F)(F)F)cc1.O=C(O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C10H7F3O2/c2*11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h2*1-6H,(H,14,15)/b2*6-3+
InChIKeyWYQIGQHYCMNMOX-FFSXNKAYSA-N
XLogP5.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.32
LogP ≤ 55.61
H-Bond Donors ≤ 52
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-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 139194601) is (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(F)(F)F)cc1.O=C(O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is WYQIGQHYCMNMOX-FFSXNKAYSA-N. The full InChI is InChI=1S/2C10H7F3O2/c2*11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h2*1-6H,(H,14,15)/b2*6-3+.
What are the key properties of (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 432.32 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 139194601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).