N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide

C15H12F7N3O3 — CID 39366622

IUPACN-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCOc1cc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1OCC#N
InChIInChI=1S/C15H12F7N3O3/c1-2-27-11-7-9(3-4-10(11)28-6-5-23)8-24-25-12(26)13(16,17)14(18,19)15(20,21)22/h3-4,7-8H,2,6H2,1H3,(H,25,26)/b24-8+
InChIKeyXZSUKMKUDFYAJC-KTZMUZOWSA-N
MW415.27 g/mol
LogP3.27
Rot. Bonds8

About N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 39366622) has the molecular formula C15H12F7N3O3 and a molecular weight of 415.27 g/mol. Its IUPAC name is N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID39366622
Molecular FormulaC15H12F7N3O3
Molecular Weight415.27 g/mol
Exact Mass415.08
IUPAC NameN-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCOc1cc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1OCC#N
InChIInChI=1S/C15H12F7N3O3/c1-2-27-11-7-9(3-4-10(11)28-6-5-23)8-24-25-12(26)13(16,17)14(18,19)15(20,21)22/h3-4,7-8H,2,6H2,1H3,(H,25,26)/b24-8+
InChIKeyXZSUKMKUDFYAJC-KTZMUZOWSA-N
XLogP3.27
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-3-methylbenzamide
CID 3293979
N-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 3696139
1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
CID 6105690
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 5498937
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
N-[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077784
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylpentanamide
CID 126022444
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425
tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126011610
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 6004946
N-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 4008374

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 39366622) is N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide is CCOc1cc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1OCC#N.
What is the InChIKey of N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is XZSUKMKUDFYAJC-KTZMUZOWSA-N. The full InChI is InChI=1S/C15H12F7N3O3/c1-2-27-11-7-9(3-4-10(11)28-6-5-23)8-24-25-12(26)13(16,17)14(18,19)15(20,21)22/h3-4,7-8H,2,6H2,1H3,(H,25,26)/b24-8+.
What are the key properties of N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 415.27 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 39366622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).