(Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide

C14H16F4N2O2 — CID 155699504

IUPAC(Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C(/C)N(C=O)CC1=C(F)CCC=C1C(F)(F)F
InChIInChI=1S/C14H16F4N2O2/c1-9(6-13(22)19-2)20(8-21)7-10-11(14(16,17)18)4-3-5-12(10)15/h4,6,8H,3,5,7H2,1-2H3,(H,19,22)/b9-6-
InChIKeyUEVSTVVESSFDPJ-TWGQIWQCSA-N
MW320.29 g/mol
LogP2.60
Rot. Bonds5

About (Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide

(Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide (PubChem CID 155699504) has the molecular formula C14H16F4N2O2 and a molecular weight of 320.29 g/mol. Its IUPAC name is (Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide
PubChem CID155699504
Molecular FormulaC14H16F4N2O2
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name(Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide
SMILESCNC(=O)/C=C(/C)N(C=O)CC1=C(F)CCC=C1C(F)(F)F
InChIInChI=1S/C14H16F4N2O2/c1-9(6-13(22)19-2)20(8-21)7-10-11(14(16,17)18)4-3-5-12(10)15/h4,6,8H,3,5,7H2,1-2H3,(H,19,22)/b9-6-
InChIKeyUEVSTVVESSFDPJ-TWGQIWQCSA-N
XLogP2.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(Heptafluoropropyl)-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide
CID 59828242
N-(1,4-dimethyl-6-oxo-3-pyridinyl)formamide;3-(trifluoromethyl)pyrrolidine
CID 153398096
(E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide
CID 155699496
1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione
CID 155729290
1-[[2-Fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
CID 156801042
6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-oxo-N-propyl-1H-pyridine-3-carboxamide;propan-1-amine
CID 158228991
1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 158497319
1,6-dimethyl-4-(trifluoromethyl)pyridin-2-one;methane;6-methyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 160978179
N-[4-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]formamide
CID 174933839
N-[2-[2-methyl-6-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]acetamide
CID 132488943
N-[2-[2-ethyl-6-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]acetamide
CID 132488944
N-[2-[2-butyl-6-oxo-4-(trifluoromethyl)-1-pyridinyl]ethyl]acetamide
CID 132488945

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide?
The IUPAC name of (Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide (CID 155699504) is (Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide.
What is the SMILES notation for (Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide?
The canonical SMILES for (Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide is CNC(=O)/C=C(/C)N(C=O)CC1=C(F)CCC=C1C(F)(F)F.
What is the InChIKey of (Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide?
The InChIKey is UEVSTVVESSFDPJ-TWGQIWQCSA-N. The full InChI is InChI=1S/C14H16F4N2O2/c1-9(6-13(22)19-2)20(8-21)7-10-11(14(16,17)18)4-3-5-12(10)15/h4,6,8H,3,5,7H2,1-2H3,(H,19,22)/b9-6-.
What are the key properties of (Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide?
(Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide has a molecular weight of 320.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide is sourced from PubChem (CID 155699504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).