N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide

C22H30F3NO2 — CID 54106303

IUPACN-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide
SMILESCCC(C)CNC(=O)C=CC=CCCCCOCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H30F3NO2/c1-3-18(2)16-26-21(27)13-8-6-4-5-7-9-14-28-17-19-11-10-12-20(15-19)22(23,24)25/h4,6,8,10-13,15,18H,3,5,7,9,14,16-17H2,1-2H3,(H,26,27)
InChIKeyNDZORVSBAOFMEX-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.67
Rot. Bonds12

About N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide

N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide (PubChem CID 54106303) has the molecular formula C22H30F3NO2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide.

Molecular Properties

Compound NameN-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide
PubChem CID54106303
Molecular FormulaC22H30F3NO2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC NameN-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide
SMILESCCC(C)CNC(=O)C=CC=CCCCCOCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H30F3NO2/c1-3-18(2)16-26-21(27)13-8-6-4-5-7-9-14-28-17-19-11-10-12-20(15-19)22(23,24)25/h4,6,8,10-13,15,18H,3,5,7,9,14,16-17H2,1-2H3,(H,26,27)
InChIKeyNDZORVSBAOFMEX-UHFFFAOYSA-N
XLogP5.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-3-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 5150902
benzyl N-[5-(prop-2-enoylamino)pentyl]carbamate
CID 71452149
ethyl (E,4R)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate
CID 71729105
Fumaric acid, monoamide, N-allyl-, pentafluorobenzyl ester
CID 91727502
2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide
CID 10522461
benzyl N-(3,3,4,4,4-pentafluoro-1-methoxy-2-methylbutyl)carbamate
CID 135026093
Benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 162407879
benzyl N-[(E,1S)-4-(dimethylamino)-1-isobutyl-4-oxo-but-2-enyl]carbamate
CID 71598105
benzyl N-[(E,1S)-1-isobutyl-4-(methylamino)-4-oxo-but-2-enyl]carbamate
CID 71598175
ethyl (E,4S)-8-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oct-2-enoate
CID 71729106
6-methyl-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 75389888
(2E,4E)-11-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-methyl-N-(2-methylpropyl)undeca-2,4-dienamide
CID 15766804

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide?
The IUPAC name of N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide (CID 54106303) is N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide.
What is the SMILES notation for N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide?
The canonical SMILES for N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide is CCC(C)CNC(=O)C=CC=CCCCCOCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide?
The InChIKey is NDZORVSBAOFMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO2/c1-3-18(2)16-26-21(27)13-8-6-4-5-7-9-14-28-17-19-11-10-12-20(15-19)22(23,24)25/h4,6,8,10-13,15,18H,3,5,7,9,14,16-17H2,1-2H3,(H,26,27).
What are the key properties of N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide?
N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide has a molecular weight of 397.48 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutyl)-9-[[3-(trifluoromethyl)phenyl]methoxy]nona-2,4-dienamide is sourced from PubChem (CID 54106303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).