N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide

C15H15F6NO — CID 142892627

IUPACN-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide
SMILESC=CCCC(=O)NCC1=CC(C(F)(F)F)=CCC(C(F)(F)F)=C1
InChIInChI=1S/C15H15F6NO/c1-2-3-4-13(23)22-9-10-7-11(14(16,17)18)5-6-12(8-10)15(19,20)21/h2,5,7-8H,1,3-4,6,9H2,(H,22,23)
InChIKeyWZHHBFVVTNIEQL-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.38
Rot. Bonds5

About N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide

N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide (PubChem CID 142892627) has the molecular formula C15H15F6NO and a molecular weight of 339.28 g/mol. Its IUPAC name is N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide.

Molecular Properties

Compound NameN-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide
PubChem CID142892627
Molecular FormulaC15H15F6NO
Molecular Weight339.28 g/mol
Exact Mass339.11
IUPAC NameN-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide
SMILESC=CCCC(=O)NCC1=CC(C(F)(F)F)=CCC(C(F)(F)F)=C1
InChIInChI=1S/C15H15F6NO/c1-2-3-4-13(23)22-9-10-7-11(14(16,17)18)5-6-12(8-10)15(19,20)21/h2,5,7-8H,1,3-4,6,9H2,(H,22,23)
InChIKeyWZHHBFVVTNIEQL-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide
CID 123599480
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CID 135220345
(Z)-N-ethyl-6,6,6-trifluoro-2-methylidenehex-3-enamide
CID 135268278
ethane;N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]-2,2,2-trifluoroacetamide;fluoromethane
CID 141953531
N-[(2E,3E)-4-(aminomethyl)-2-ethylidenehexa-3,5-dienyl]-2,2,2-trifluoroacetamide
CID 142191954
N-ethyl-2-(2-fluorocyclohexa-1,5-dien-1-yl)acetamide
CID 142221799
ethane;N-[(2S,3E,4Z)-3-ethylidene-6-methylhepta-4,6-dien-2-yl]-2,2,2-trifluoroacetamide
CID 142861213
N-[(5-fluorocyclohepta-1,3,5-trien-1-yl)methyl]acetamide
CID 143385226
N-ethyl-4-fluorocyclohepta-1,3,5-triene-1-carboxamide
CID 143484621
2,2-difluoro-N-[(4E,6Z)-4-methylocta-4,6-dien-2-yl]propanamide;ethane
CID 143897088
2-methyl-N-[(3Z)-2-methylidene-5-(trifluoromethyl)hexa-3,5-dienyl]propanamide
CID 153344451
N-[(1R)-1-cyclohexa-1,5-dien-1-ylprop-2-enyl]-2,2,2-trifluoroacetamide
CID 155184251

Frequently Asked Questions

What is the IUPAC name of N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide?
The IUPAC name of N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide (CID 142892627) is N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide.
What is the SMILES notation for N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide?
The canonical SMILES for N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide is C=CCCC(=O)NCC1=CC(C(F)(F)F)=CCC(C(F)(F)F)=C1.
What is the InChIKey of N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide?
The InChIKey is WZHHBFVVTNIEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO/c1-2-3-4-13(23)22-9-10-7-11(14(16,17)18)5-6-12(8-10)15(19,20)21/h2,5,7-8H,1,3-4,6,9H2,(H,22,23).
What are the key properties of N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide?
N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide has a molecular weight of 339.28 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]methyl]pent-4-enamide is sourced from PubChem (CID 142892627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).