(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C17H10F3NO2 — CID 5353230

IUPAC(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESN#Cc1ccc(OC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H10F3NO2/c18-17(19,20)14-3-1-2-12(10-14)6-9-16(22)23-15-7-4-13(11-21)5-8-15/h1-10H/b9-6+
InChIKeyHNVHKGKHGLQQMO-RMKNXTFCSA-N
MW317.27 g/mol
LogP4.20
Rot. Bonds3

About (4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 5353230) has the molecular formula C17H10F3NO2 and a molecular weight of 317.27 g/mol. Its IUPAC name is (4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID5353230
Molecular FormulaC17H10F3NO2
Molecular Weight317.27 g/mol
Exact Mass317.07
IUPAC Name(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESN#Cc1ccc(OC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H10F3NO2/c18-17(19,20)14-3-1-2-12(10-14)6-9-16(22)23-15-7-4-13(11-21)5-8-15/h1-10H/b9-6+
InChIKeyHNVHKGKHGLQQMO-RMKNXTFCSA-N
XLogP4.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 26892097
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3903026
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 86956358
N-(3-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4987366
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
[3-(2-acetyloxyacetyl)oxyphenyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 91732673
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of (4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 5353230) is (4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for (4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is N#Cc1ccc(OC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is HNVHKGKHGLQQMO-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H10F3NO2/c18-17(19,20)14-3-1-2-12(10-14)6-9-16(22)23-15-7-4-13(11-21)5-8-15/h1-10H/b9-6+.
What are the key properties of (4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 317.27 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5353230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).