(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile

C16H8F3NO — CID 9338136

IUPAC(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(F)c(F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H8F3NO/c17-13-4-2-11(3-5-13)16(21)12(9-20)7-10-1-6-14(18)15(19)8-10/h1-8H/b12-7+
InChIKeyOWLZDRQSDLWJAQ-KPKJPENVSA-N
MW287.24 g/mol
LogP3.89
Rot. Bonds3

About (E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile

(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile (PubChem CID 9338136) has the molecular formula C16H8F3NO and a molecular weight of 287.24 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
PubChem CID9338136
Molecular FormulaC16H8F3NO
Molecular Weight287.24 g/mol
Exact Mass287.06
IUPAC Name(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(F)c(F)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H8F3NO/c17-13-4-2-11(3-5-13)16(21)12(9-20)7-10-1-6-14(18)15(19)8-10/h1-8H/b12-7+
InChIKeyOWLZDRQSDLWJAQ-KPKJPENVSA-N
XLogP3.89
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 9337914
(E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9337863
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338156
(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
CID 8865669
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
2-[(3,4-difluorophenyl)methylidene]propanedinitrile
CID 786126
(E)-2-(4-fluorobenzoyl)-3-(furan-2-yl)prop-2-enenitrile
CID 9337840
2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile
CID 5106963
(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 9337835
ethyl 4-[[(E)-2-cyano-3-(3,4-difluorophenyl)prop-2-enoyl]amino]benzoate
CID 27129880

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile (CID 9338136) is (E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile is N#C/C(=C\c1ccc(F)c(F)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile?
The InChIKey is OWLZDRQSDLWJAQ-KPKJPENVSA-N. The full InChI is InChI=1S/C16H8F3NO/c17-13-4-2-11(3-5-13)16(21)12(9-20)7-10-1-6-14(18)15(19)8-10/h1-8H/b12-7+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile?
(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile has a molecular weight of 287.24 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 9338136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).