N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide

C12H14F3NO2 — CID 156751181

IUPACN-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide
SMILESC=C/C=C(\C=C)C[C@H](NC(=O)C(F)(F)F)C(C)=O
InChIInChI=1S/C12H14F3NO2/c1-4-6-9(5-2)7-10(8(3)17)16-11(18)12(13,14)15/h4-6,10H,1-2,7H2,3H3,(H,16,18)/b9-6+/t10-/m0/s1
InChIKeyNHRPMSJDLYYNAU-ZKXNXJMVSA-N
MW261.24 g/mol
LogP2.31
Rot. Bonds6

About N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide

N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 156751181) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide
PubChem CID156751181
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC NameN-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide
SMILESC=C/C=C(\C=C)C[C@H](NC(=O)C(F)(F)F)C(C)=O
InChIInChI=1S/C12H14F3NO2/c1-4-6-9(5-2)7-10(8(3)17)16-11(18)12(13,14)15/h4-6,10H,1-2,7H2,3H3,(H,16,18)/b9-6+/t10-/m0/s1
InChIKeyNHRPMSJDLYYNAU-ZKXNXJMVSA-N
XLogP2.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylhepta-4,6-dien-2-yl)-2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanamide
CID 91413361
2,2,2-trifluoro-N-[(1S,3Z,5Z)-2-methylidene-8-oxocyclodeca-3,5-dien-1-yl]acetamide
CID 122627035
2,2-difluoro-N-[(4E,6Z)-4-methylocta-4,6-dien-2-yl]propanamide;ethane
CID 143897088
(4Z)-N-(3,3-difluorocyclobutyl)-4-methyl-3-methylidenehepta-4,6-dienamide
CID 156730180
(3S)-4-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(methylamino)butan-2-one
CID 167334730
N-[(1R)-1-cyclohexa-1,3-dien-1-ylethyl]-4,4,4-trifluorobutanamide
CID 171777712
N-(5-methylidene-2-oxohept-6-en-3-yl)acetamide
CID 138967080
2,2-difluoro-N-[(4E,6Z)-4-methylocta-4,6-dien-2-yl]propanamide
CID 143897089
N-[(E,5Z)-5-[[difluoromethyl(methyl)amino]methylidene]-2-oxonon-6-en-3-yl]formamide
CID 178058168
(6S,8Z,10Z,12S)-12-acetyl-8-ethenyl-10-ethylidene-3-methyl-6-(methylamino)-1,4-diazacyclododec-8-ene-2,5-dione
CID 53889198
N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-oxopropyl]acetamide
CID 67814195
N-(1-cyclohexa-1,5-dien-1-yl-3-oxobutan-2-yl)-5-(methylamino)pentanamide
CID 130374524

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide (CID 156751181) is N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide is C=C/C=C(\C=C)C[C@H](NC(=O)C(F)(F)F)C(C)=O.
What is the InChIKey of N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is NHRPMSJDLYYNAU-ZKXNXJMVSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-4-6-9(5-2)7-10(8(3)17)16-11(18)12(13,14)15/h4-6,10H,1-2,7H2,3H3,(H,16,18)/b9-6+/t10-/m0/s1.
What are the key properties of N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide?
N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 261.24 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5Z)-5-ethenyl-2-oxoocta-5,7-dien-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 156751181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).