(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide

C18H22F2N2O — CID 2370490

IUPAC(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1c(F)cccc1F
InChIInChI=1S/C18H22F2N2O/c1-2-3-4-5-6-7-11-22-18(23)14(13-21)12-15-16(19)9-8-10-17(15)20/h8-10,12H,2-7,11H2,1H3,(H,22,23)/b14-12+
InChIKeyNEEUZQMKGGWUGG-WYMLVPIESA-N
MW320.38 g/mol
LogP4.35
Rot. Bonds9

About (E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide

(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide (PubChem CID 2370490) has the molecular formula C18H22F2N2O and a molecular weight of 320.38 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
PubChem CID2370490
Molecular FormulaC18H22F2N2O
Molecular Weight320.38 g/mol
Exact Mass320.17
IUPAC Name(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1c(F)cccc1F
InChIInChI=1S/C18H22F2N2O/c1-2-3-4-5-6-7-11-22-18(23)14(13-21)12-15-16(19)9-8-10-17(15)20/h8-10,12H,2-7,11H2,1H3,(H,22,23)/b14-12+
InChIKeyNEEUZQMKGGWUGG-WYMLVPIESA-N
XLogP4.35
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
CID 6534011
(E)-2-cyano-N-octyl-3-thiophen-3-ylprop-2-enamide
CID 6031417
3-(4-acetamidophenyl)-2-cyano-N-octylprop-2-enamide
CID 3562827
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
CID 2364647
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873
(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108833823
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 2424258
(E)-N-butyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9334275
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775
(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide (CID 2370490) is (E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide is CCCCCCCCNC(=O)/C(C#N)=C/c1c(F)cccc1F.
What is the InChIKey of (E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide?
The InChIKey is NEEUZQMKGGWUGG-WYMLVPIESA-N. The full InChI is InChI=1S/C18H22F2N2O/c1-2-3-4-5-6-7-11-22-18(23)14(13-21)12-15-16(19)9-8-10-17(15)20/h8-10,12H,2-7,11H2,1H3,(H,22,23)/b14-12+.
What are the key properties of (E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide?
(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide has a molecular weight of 320.38 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide is sourced from PubChem (CID 2370490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).