(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide

C17H13FN2O — CID 9193784

IUPAC(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESN#CCc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13FN2O/c18-15-6-1-13(2-7-15)5-10-17(21)20-16-8-3-14(4-9-16)11-12-19/h1-10H,11H2,(H,20,21)/b10-5+
InChIKeyQJAMCDJZPOYPMY-BJMVGYQFSA-N
MW280.30 g/mol
LogP3.54
Rot. Bonds4

About (E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 9193784) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is (E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID9193784
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESN#CCc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13FN2O/c18-15-6-1-13(2-7-15)5-10-17(21)20-16-8-3-14(4-9-16)11-12-19/h1-10H,11H2,(H,20,21)/b10-5+
InChIKeyQJAMCDJZPOYPMY-BJMVGYQFSA-N
XLogP3.54
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(cyanomethyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 38072631
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 26375311
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(E)-N-[4-(cyanomethyl)phenyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 35830940
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9040901
(E)-N-(4-chloro-3-cyanophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 18285555
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 4695232
(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9260813
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 7729326
(E)-3-(4-fluorophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175849
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (CID 9193784) is (E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is N#CCc1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is QJAMCDJZPOYPMY-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H13FN2O/c18-15-6-1-13(2-7-15)5-10-17(21)20-16-8-3-14(4-9-16)11-12-19/h1-10H,11H2,(H,20,21)/b10-5+.
What are the key properties of (E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 280.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(cyanomethyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 9193784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).