(E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide

C16H13F5N2O — CID 2387889

IUPAC(E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)NC1CCCCC1
InChIInChI=1S/C16H13F5N2O/c17-11-10(12(18)14(20)15(21)13(11)19)6-8(7-22)16(24)23-9-4-2-1-3-5-9/h6,9H,1-5H2,(H,23,24)/b8-6+
InChIKeyHMCAVRGIRWUPRY-SOFGYWHQSA-N
MW344.28 g/mol
LogP3.74
Rot. Bonds3

About (E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide

(E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (PubChem CID 2387889) has the molecular formula C16H13F5N2O and a molecular weight of 344.28 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
PubChem CID2387889
Molecular FormulaC16H13F5N2O
Molecular Weight344.28 g/mol
Exact Mass344.09
IUPAC Name(E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)NC1CCCCC1
InChIInChI=1S/C16H13F5N2O/c17-11-10(12(18)14(20)15(21)13(11)19)6-8(7-22)16(24)23-9-4-2-1-3-5-9/h6,9H,1-5H2,(H,23,24)/b8-6+
InChIKeyHMCAVRGIRWUPRY-SOFGYWHQSA-N
XLogP3.74
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 7967077
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
(Z)-2-cyano-N-cyclohexyl-3-(methylamino)prop-2-enamide
CID 108831518
(E)-2-cyano-N-cyclohexyl-3-pyridin-3-ylprop-2-enamide
CID 2688597
(Z)-2-cyano-N-cyclohexyl-3-(cyclopropylamino)prop-2-enamide
CID 108831586
(E)-2-cyano-N-cycloheptyl-3-(furan-2-yl)prop-2-enamide
CID 840729
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 2688615
(E)-2-cyano-N-cyclohexyl-3-(5-iodofuran-2-yl)prop-2-enamide
CID 1272261
(Z)-2-cyano-N-cyclododecyl-3-(2-fluoroanilino)prop-2-enamide
CID 108862661
2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4050122
(Z)-2-cyano-N-cyclohexyl-3-(4,5-dibromofuran-2-yl)prop-2-enamide
CID 92962211
3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 171316212

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide (CID 2387889) is (E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is N#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)NC1CCCCC1.
What is the InChIKey of (E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
The InChIKey is HMCAVRGIRWUPRY-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H13F5N2O/c17-11-10(12(18)14(20)15(21)13(11)19)6-8(7-22)16(24)23-9-4-2-1-3-5-9/h6,9H,1-5H2,(H,23,24)/b8-6+.
What are the key properties of (E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide?
(E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide has a molecular weight of 344.28 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide is sourced from PubChem (CID 2387889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).