(E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide

C17H16F6N2O3 — CID 78785035

IUPAC(E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1
InChIInChI=1S/C17H16F6N2O3/c1-27-8-2-7-25-14(26)12(10-24)9-11-3-5-13(6-4-11)28-17(22,23)15(18)16(19,20)21/h3-6,9,15H,2,7-8H2,1H3,(H,25,26)/b12-9+
InChIKeyQJKCVKKXYUKKPP-FMIVXFBMSA-N
MW410.31 g/mol
LogP3.62
Rot. Bonds9

About (E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide

(E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 78785035) has the molecular formula C17H16F6N2O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide
PubChem CID78785035
Molecular FormulaC17H16F6N2O3
Molecular Weight410.31 g/mol
Exact Mass410.11
IUPAC Name(E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1
InChIInChI=1S/C17H16F6N2O3/c1-27-8-2-7-25-14(26)12(10-24)9-11-3-5-13(6-4-11)28-17(22,23)15(18)16(19,20)21/h3-6,9,15H,2,7-8H2,1H3,(H,25,26)/b12-9+
InChIKeyQJKCVKKXYUKKPP-FMIVXFBMSA-N
XLogP3.62
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109
(E)-2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214670
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6180782
(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 7912301
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(E)-2-(furan-2-carbonyl)-3-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]prop-2-enenitrile
CID 9335802
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214107
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 7275677

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide (CID 78785035) is (E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1.
What is the InChIKey of (E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is QJKCVKKXYUKKPP-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H16F6N2O3/c1-27-8-2-7-25-14(26)12(10-24)9-11-3-5-13(6-4-11)28-17(22,23)15(18)16(19,20)21/h3-6,9,15H,2,7-8H2,1H3,(H,25,26)/b12-9+.
What are the key properties of (E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide?
(E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 410.31 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 78785035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).