(2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid

C13H12F3NO2 — CID 68793156

IUPAC(2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid
SMILESC=CCC(/C(N)=C\C(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H12F3NO2/c1-2-3-7(12(17)6-13(18)19)8-4-10(15)11(16)5-9(8)14/h2,4-7H,1,3,17H2,(H,18,19)/b12-6+
InChIKeyBZNCBPYPQBSHJA-WUXMJOGZSA-N
MW271.24 g/mol
LogP2.69
Rot. Bonds5

About (2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid

(2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid (PubChem CID 68793156) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is (2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid
PubChem CID68793156
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name(2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid
SMILESC=CCC(/C(N)=C\C(=O)O)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H12F3NO2/c1-2-3-7(12(17)6-13(18)19)8-4-10(15)11(16)5-9(8)14/h2,4-7H,1,3,17H2,(H,18,19)/b12-6+
InChIKeyBZNCBPYPQBSHJA-WUXMJOGZSA-N
XLogP2.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid?
The IUPAC name of (2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid (CID 68793156) is (2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid.
What is the SMILES notation for (2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid?
The canonical SMILES for (2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid is C=CCC(/C(N)=C\C(=O)O)c1cc(F)c(F)cc1F.
What is the InChIKey of (2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid?
The InChIKey is BZNCBPYPQBSHJA-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-2-3-7(12(17)6-13(18)19)8-4-10(15)11(16)5-9(8)14/h2,4-7H,1,3,17H2,(H,18,19)/b12-6+.
What are the key properties of (2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid?
(2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid has a molecular weight of 271.24 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-amino-4-(2,4,5-trifluorophenyl)hepta-2,6-dienoic acid is sourced from PubChem (CID 68793156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).