N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide

C26H41F3N2O — CID 45054433

IUPACN-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C26H41F3N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25(32)31-30-22-23-19-17-18-20-24(23)26(27,28)29/h17-20,22H,2-16,21H2,1H3,(H,31,32)/b30-22+
InChIKeyGDUXOYDFUWUIKV-JBASAIQMSA-N
MW454.62 g/mol
LogP8.42
Rot. Bonds18

About N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide

N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide (PubChem CID 45054433) has the molecular formula C26H41F3N2O and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide.

Molecular Properties

Compound NameN-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide
PubChem CID45054433
Molecular FormulaC26H41F3N2O
Molecular Weight454.62 g/mol
Exact Mass454.32
IUPAC NameN-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C26H41F3N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25(32)31-30-22-23-19-17-18-20-24(23)26(27,28)29/h17-20,22H,2-16,21H2,1H3,(H,31,32)/b30-22+
InChIKeyGDUXOYDFUWUIKV-JBASAIQMSA-N
XLogP8.42
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(trifluoromethyl)phenyl]methylideneamino]decanamide
CID 5075472
N-[(2-hydroxyphenyl)methylideneamino]octanamide
CID 3393777
N-[(2-hydroxyphenyl)methylideneamino]undecanamide
CID 5053269
N-[(2-methylphenyl)methylideneamino]undecanamide
CID 4136077
2-hydroxy-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 71966857
N-[(E)-(2-hydroxyphenyl)methylideneamino]pentanamide
CID 135509646
N-[(E)-benzylideneamino]heptanamide
CID 6083821
N-(benzylideneamino)decanamide
CID 3430585
N,N'-bis[(2-fluorophenyl)methylideneamino]heptanediamide
CID 4059659
N,N'-bis[(E)-(2-hydroxyphenyl)methylideneamino]decanediamide
CID 135555032
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]tetradecanamide
CID 136719377
N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]tetradecanamide
CID 45054649

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide?
The IUPAC name of N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide (CID 45054433) is N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide.
What is the SMILES notation for N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide?
The canonical SMILES for N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide?
The InChIKey is GDUXOYDFUWUIKV-JBASAIQMSA-N. The full InChI is InChI=1S/C26H41F3N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-25(32)31-30-22-23-19-17-18-20-24(23)26(27,28)29/h17-20,22H,2-16,21H2,1H3,(H,31,32)/b30-22+.
What are the key properties of N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide?
N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide has a molecular weight of 454.62 g/mol, XLogP of 8.42, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]octadecanamide is sourced from PubChem (CID 45054433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).