1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine

C11H18F3N3 — CID 174047164

IUPAC1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine
SMILESC/N=C/C(CC1CCNCC1)=C(N)C(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-16-7-9(10(15)11(12,13)14)6-8-2-4-17-5-3-8/h7-8,17H,2-6,15H2,1H3/b10-9?,16-7+
InChIKeyBEVWOAPEBJLHSM-GLADCSQHSA-N
MW249.28 g/mol
LogP1.85
Rot. Bonds3

About 1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine

1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine (PubChem CID 174047164) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine
PubChem CID174047164
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine
SMILESC/N=C/C(CC1CCNCC1)=C(N)C(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-16-7-9(10(15)11(12,13)14)6-8-2-4-17-5-3-8/h7-8,17H,2-6,15H2,1H3/b10-9?,16-7+
InChIKeyBEVWOAPEBJLHSM-GLADCSQHSA-N
XLogP1.85
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-5-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)-3,4-dihydropyridine
CID 135135148
2-(4,4-Difluoropiperidin-3-yl)-3-methyliminoprop-1-en-1-amine
CID 173980595
3-(4,4-Difluoropiperidin-3-yl)-4-methylhex-3-en-2-imine
CID 178160345
2-Methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene
CID 134406694
(Z)-4-imino-3-piperidin-3-ylbut-2-en-2-amine
CID 139358391
4-Imino-3-piperidin-3-ylbut-2-en-2-amine
CID 173816228
4-(5-methyl-3H-pyrrol-4-yl)piperidine
CID 160571174

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine (CID 174047164) is 1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine is C/N=C/C(CC1CCNCC1)=C(N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine?
The InChIKey is BEVWOAPEBJLHSM-GLADCSQHSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-16-7-9(10(15)11(12,13)14)6-8-2-4-17-5-3-8/h7-8,17H,2-6,15H2,1H3/b10-9?,16-7+.
What are the key properties of 1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine?
1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine has a molecular weight of 249.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(methyliminomethyl)-4-piperidin-4-ylbut-2-en-2-amine is sourced from PubChem (CID 174047164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).