(E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid

C15H8F3NO3 — CID 71129230

IUPAC(E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
SMILESN#Cc1c(-c2ccc(/C=C/C(=O)O)o2)cccc1C(F)(F)F
InChIInChI=1S/C15H8F3NO3/c16-15(17,18)12-3-1-2-10(11(12)8-19)13-6-4-9(22-13)5-7-14(20)21/h1-7H,(H,20,21)/b7-5+
InChIKeyFUHBMECPZIHFRI-FNORWQNLSA-N
MW307.23 g/mol
LogP3.93
Rot. Bonds3

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

(E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid (PubChem CID 71129230) has the molecular formula C15H8F3NO3 and a molecular weight of 307.23 g/mol. Its IUPAC name is (E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
PubChem CID71129230
Molecular FormulaC15H8F3NO3
Molecular Weight307.23 g/mol
Exact Mass307.05
IUPAC Name(E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
SMILESN#Cc1c(-c2ccc(/C=C/C(=O)O)o2)cccc1C(F)(F)F
InChIInChI=1S/C15H8F3NO3/c16-15(17,18)12-3-1-2-10(11(12)8-19)13-6-4-9(22-13)5-7-14(20)21/h1-7H,(H,20,21)/b7-5+
InChIKeyFUHBMECPZIHFRI-FNORWQNLSA-N
XLogP3.93
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 53.93
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

(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
CID 67169287
(E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337
(E)-3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
CID 781342
3-[5-(trifluoromethyl)furan-2-yl]prop-2-enoic acid
CID 781341
2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]propanedinitrile
CID 736983
(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621672
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
2-chloro-6-(5-formylfuran-2-yl)benzonitrile
CID 169331860
(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
2-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126214546
(2E,4E)-3-methyl-5-(5-naphthalen-1-ylfuran-2-yl)penta-2,4-dienoic acid
CID 135232225
[(E)-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]urea
CID 126206866

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid (CID 71129230) is (E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid is N#Cc1c(-c2ccc(/C=C/C(=O)O)o2)cccc1C(F)(F)F.
What is the InChIKey of (E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is FUHBMECPZIHFRI-FNORWQNLSA-N. The full InChI is InChI=1S/C15H8F3NO3/c16-15(17,18)12-3-1-2-10(11(12)8-19)13-6-4-9(22-13)5-7-14(20)21/h1-7H,(H,20,21)/b7-5+.
What are the key properties of (E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid?
(E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 307.23 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-cyano-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 71129230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).