1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine

C18H26F3N3 — CID 140687388

IUPAC1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine
SMILES[H]/N=C(/C=C(N)C(F)(F)F)c1cc(CCCCCCCCC)ccn1
InChIInChI=1S/C18H26F3N3/c1-2-3-4-5-6-7-8-9-14-10-11-24-16(12-14)15(22)13-17(23)18(19,20)21/h10-13,22H,2-9,23H2,1H3/b17-13?,22-15-
InChIKeyCEMFBWNIYOHHJM-CWCYPAJLSA-N
MW341.42 g/mol
LogP5.15
Rot. Bonds10

About 1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine

1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine (PubChem CID 140687388) has the molecular formula C18H26F3N3 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine
PubChem CID140687388
Molecular FormulaC18H26F3N3
Molecular Weight341.42 g/mol
Exact Mass341.21
IUPAC Name1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine
SMILES[H]/N=C(/C=C(N)C(F)(F)F)c1cc(CCCCCCCCC)ccn1
InChIInChI=1S/C18H26F3N3/c1-2-3-4-5-6-7-8-9-14-10-11-24-16(12-14)15(22)13-17(23)18(19,20)21/h10-13,22H,2-9,23H2,1H3/b17-13?,22-15-
InChIKeyCEMFBWNIYOHHJM-CWCYPAJLSA-N
XLogP5.15
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.42
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(3-ethylheptyl)-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
CID 140687307
2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N,N-diphenylpyridin-4-amine
CID 140701094
N-[4-[2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-4-pyridinyl]phenyl]-N,4-diphenylaniline
CID 140701134
[(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
1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine
CID 153435221
2-(3-amino-4,4,4-trifluorobut-2-enimidoyl)-N-phenyl-N-(4-phenylphenyl)pyridin-4-amine
CID 140701084
4-docosylpyridine-2-carboxylic acid
CID 174759337
4-fluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-1-imino-4-methylpent-2-en-3-amine
CID 145155858
(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-en-1-amine
CID 153435358
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-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine (CID 140687388) is 1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine is [H]/N=C(/C=C(N)C(F)(F)F)c1cc(CCCCCCCCC)ccn1.
What is the InChIKey of 1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine?
The InChIKey is CEMFBWNIYOHHJM-CWCYPAJLSA-N. The full InChI is InChI=1S/C18H26F3N3/c1-2-3-4-5-6-7-8-9-14-10-11-24-16(12-14)15(22)13-17(23)18(19,20)21/h10-13,22H,2-9,23H2,1H3/b17-13?,22-15-.
What are the key properties of 1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine?
1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine has a molecular weight of 341.42 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-imino-4-(4-nonyl-2-pyridinyl)but-2-en-2-amine is sourced from PubChem (CID 140687388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).