N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

C16H11F13N2O — CID 3626400

IUPACN-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESCCc1ccc(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H11F13N2O/c1-2-8-3-5-9(6-4-8)7-30-31-10(32)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-7H,2H2,1H3,(H,31,32)
InChIKeyGIDNPWTXZXYTBY-UHFFFAOYSA-N
MW494.25 g/mol
LogP5.44
Rot. Bonds8

About N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide

N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (PubChem CID 3626400) has the molecular formula C16H11F13N2O and a molecular weight of 494.25 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
PubChem CID3626400
Molecular FormulaC16H11F13N2O
Molecular Weight494.25 g/mol
Exact Mass494.07
IUPAC NameN-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide
SMILESCCc1ccc(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H11F13N2O/c1-2-8-3-5-9(6-4-8)7-30-31-10(32)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-7H,2H2,1H3,(H,31,32)
InChIKeyGIDNPWTXZXYTBY-UHFFFAOYSA-N
XLogP5.44
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.25
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide with MolForge

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Related Compounds

N'-(4-ethylbenzylidene)-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanohydrazide
CID 9628543
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N'-(4-methylbenzylidene)heptanohydrazide
CID 9657868
N'-{(E)-[4-(propan-2-yl)phenyl]methylidene}cyclopentanecarbohydrazide
CID 25237187
N'-[(E)-(4-tert-butylphenyl)methylidene]cyclopentanecarbohydrazide
CID 25237188
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-N'-[(4-methylphenyl)methylidene]heptanehydrazide
CID 4329388
N'-Benzylidenehexadecanohydrazide
CID 45054744
3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one
CID 2727493
N'-(2-phenylethylidene)heptanohydrazide
CID 6146657
N-[(E)-(2-Fluorophenyl)methyleneamino]-2-phenyl-acetamide
CID 6898470
trans-(1R,2R)-2-(4-tert-butylphenyl)-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 145975828
N'-Benzylideneoctadecanehydrazide
CID 9554868
N'-Benzylidene-2,2,3,3,4,4,4-heptafluorobutanehydrazide
CID 138396362

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The IUPAC name of N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide (CID 3626400) is N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide.
What is the SMILES notation for N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The canonical SMILES for N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is CCc1ccc(C=NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
The InChIKey is GIDNPWTXZXYTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F13N2O/c1-2-8-3-5-9(6-4-8)7-30-31-10(32)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-7H,2H2,1H3,(H,31,32).
What are the key properties of N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide?
N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide has a molecular weight of 494.25 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methylideneamino]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanamide is sourced from PubChem (CID 3626400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).