N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide

C13H18F3NO — CID 163661947

IUPACN-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide
SMILESC=C(/C=C(\C=C(/C)CF)C(C)(F)F)CNC(C)=O
InChIInChI=1S/C13H18F3NO/c1-9(7-14)5-12(13(4,15)16)6-10(2)8-17-11(3)18/h5-6H,2,7-8H2,1,3-4H3,(H,17,18)/b9-5+,12-6+
InChIKeyIVEICXQXDZSNTN-BGNLXQKFSA-N
MW261.29 g/mol
LogP3.18
Rot. Bonds6

About N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide

N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide (PubChem CID 163661947) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide.

Molecular Properties

Compound NameN-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide
PubChem CID163661947
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide
SMILESC=C(/C=C(\C=C(/C)CF)C(C)(F)F)CNC(C)=O
InChIInChI=1S/C13H18F3NO/c1-9(7-14)5-12(13(4,15)16)6-10(2)8-17-11(3)18/h5-6H,2,7-8H2,1,3-4H3,(H,17,18)/b9-5+,12-6+
InChIKeyIVEICXQXDZSNTN-BGNLXQKFSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Acetamidomethyl)cyclopentadiene
CID 13311389
N-{[1-(3,3,4,4,4-pentafluorobutyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
CID 50962805
2,2,2-trifluoro-N-[(E)-4-methylpent-2-enyl]acetamide
CID 22418689
11,11-difluoro-3-(fluoromethyl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
CID 53931571
11,11-difluoro-3-methyl-N-(2-methylpropyl)undeca-2,4,10-trienamide
CID 53959963
2,2,2-trifluoro-N-(4-methylpent-2-enyl)acetamide
CID 54345745
11,11-difluoro-N-(2-methylpropyl)undeca-2,4,10-trienamide
CID 57078252
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,2,2-trifluoroacetamide
CID 88406802
(2E,4E)-2-ethenyl-5-methyl-N-(2,2,2-trifluoroethyl)hepta-2,4-dienamide
CID 88889292
N-[(Z,2E)-2-ethylidene-5-fluoropent-3-enyl]acetamide
CID 88935026
N-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]acetamide
CID 89073501
N-(3,5-difluorocyclohexa-2,4-dien-1-yl)acetamide
CID 89073531

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide?
The IUPAC name of N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide (CID 163661947) is N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide.
What is the SMILES notation for N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide?
The canonical SMILES for N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide is C=C(/C=C(\C=C(/C)CF)C(C)(F)F)CNC(C)=O.
What is the InChIKey of N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide?
The InChIKey is IVEICXQXDZSNTN-BGNLXQKFSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9(7-14)5-12(13(4,15)16)6-10(2)8-17-11(3)18/h5-6H,2,7-8H2,1,3-4H3,(H,17,18)/b9-5+,12-6+.
What are the key properties of N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide?
N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide has a molecular weight of 261.29 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-4-(1,1-difluoroethyl)-7-fluoro-6-methyl-2-methylidenehepta-3,5-dienyl]acetamide is sourced from PubChem (CID 163661947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).