4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine

C18H26F3N3 — CID 140687307

IUPAC4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
SMILES[H]/N=C(/C=C(N)C(F)(F)F)c1cc(CCC(CC)CCCC)ccn1
InChIInChI=1S/C18H26F3N3/c1-3-5-6-13(4-2)7-8-14-9-10-24-16(11-14)15(22)12-17(23)18(19,20)21/h9-13,22H,3-8,23H2,1-2H3/b17-12?,22-15-
InChIKeyLSGLOSVEGGUHHI-ZGJMCXIDSA-N
MW341.42 g/mol
LogP5.00
Rot. Bonds9

About 4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine

4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine (PubChem CID 140687307) has the molecular formula C18H26F3N3 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine.

Molecular Properties

Compound Name4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
PubChem CID140687307
Molecular FormulaC18H26F3N3
Molecular Weight341.42 g/mol
Exact Mass341.21
IUPAC Name4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
SMILES[H]/N=C(/C=C(N)C(F)(F)F)c1cc(CCC(CC)CCCC)ccn1
InChIInChI=1S/C18H26F3N3/c1-3-5-6-13(4-2)7-8-14-9-10-24-16(11-14)15(22)12-17(23)18(19,20)21/h9-13,22H,3-8,23H2,1-2H3/b17-12?,22-15-
InChIKeyLSGLOSVEGGUHHI-ZGJMCXIDSA-N
XLogP5.00
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.42
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine with MolForge

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Related Compounds

1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine
CID 140687388
2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-diphenylpyridin-4-amine
CID 140701094
1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine
CID 153435221
N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline
CID 140701134
2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N-phenyl-N-(4-phenylphenyl)pyridin-4-amine
CID 140701084
2,6-bis(3-ethylheptyl)naphthalene
CID 91473805
[(Z)-1-[6-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-1-methyl-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridin-1-ium-2-yl]-4,4,4-trifluoro-3-iminobut-1-enyl]azanide
CID 161469935
4-(2-ethylhexoxymethyl)pyridine-2-carboxylic acid
CID 63884393
3-(2-ethylhexoxymethyl)pyridine-2-carboximidamide
CID 62894918
3-(bromomethyl)heptane;4-(3-ethylheptyl)-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-[4-(3-ethylheptyl)-2-pyridinyl]ethanone;1-[4-(3-ethylheptyl)-2-pyridinyl]-4,4,4-trifluorobutane-1,3-dione;hydrazine;methane;4-methyl-2-(2-methyl-1,3-dioxolan-2-yl)pyridine;1-(4-methyl-2-pyridinyl)ethanone;oxolane;hydrate
CID 159491029
2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-dimethyl-4-pentyl-6-[(Z)-4,4,4-trifluoro-3-imino-1-nitrosobut-1-enyl]pyridin-3-amine
CID 161148396
4-fluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-1-imino-4-methylpent-2-en-3-amine
CID 145155858

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The IUPAC name of 4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine (CID 140687307) is 4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine.
What is the SMILES notation for 4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The canonical SMILES for 4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine is [H]/N=C(/C=C(N)C(F)(F)F)c1cc(CCC(CC)CCCC)ccn1.
What is the InChIKey of 4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
The InChIKey is LSGLOSVEGGUHHI-ZGJMCXIDSA-N. The full InChI is InChI=1S/C18H26F3N3/c1-3-5-6-13(4-2)7-8-14-9-10-24-16(11-14)15(22)12-17(23)18(19,20)21/h9-13,22H,3-8,23H2,1-2H3/b17-12?,22-15-.
What are the key properties of 4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine?
4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine has a molecular weight of 341.42 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine is sourced from PubChem (CID 140687307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).