(E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid

C13H10F3NO3 — CID 134621485

IUPAC(E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESN#CCCc1cc(/C=C/C(=O)O)cc(OC(F)(F)F)c1
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)20-11-7-9(2-1-5-17)6-10(8-11)3-4-12(18)19/h3-4,6-8H,1-2H2,(H,18,19)/b4-3+
InChIKeyGBYPJRNZVLTLHO-ONEGZZNKSA-N
MW285.22 g/mol
LogP3.14
Rot. Bonds5

About (E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 134621485) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is (E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID134621485
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name(E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESN#CCCc1cc(/C=C/C(=O)O)cc(OC(F)(F)F)c1
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)20-11-7-9(2-1-5-17)6-10(8-11)3-4-12(18)19/h3-4,6-8H,1-2H2,(H,18,19)/b4-3+
InChIKeyGBYPJRNZVLTLHO-ONEGZZNKSA-N
XLogP3.14
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 53401687
(E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170998292
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 162216346
3-(2-hydroxyethyl)-5-(trifluoromethoxy)benzaldehyde
CID 164915264
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
(E)-3-[4-(2-cyanoethyl)-2-sulfanylphenyl]prop-2-enoic acid
CID 118812471
(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid
CID 89401131
3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708673
3-formyl-5-(trifluoromethoxy)benzoic acid
CID 154727146
(E)-3-[3,5-dibromo-4-(4-cyanobutoxy)phenyl]prop-2-enoic acid
CID 107739237
2-[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]ethanol
CID 170887317

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 134621485) is (E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid is N#CCCc1cc(/C=C/C(=O)O)cc(OC(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is GBYPJRNZVLTLHO-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H10F3NO3/c14-13(15,16)20-11-7-9(2-1-5-17)6-10(8-11)3-4-12(18)19/h3-4,6-8H,1-2H2,(H,18,19)/b4-3+.
What are the key properties of (E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 285.22 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-cyanoethyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134621485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).