5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine

C20H29F3N2 — CID 156728405

IUPAC5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine
SMILESC=C(C)C(CC(C)C)N1C=C(CCN2CCC2)C(C(F)(F)F)=CC1=C
InChIInChI=1S/C20H29F3N2/c1-14(2)11-19(15(3)4)25-13-17(7-10-24-8-6-9-24)18(12-16(25)5)20(21,22)23/h12-14,19H,3,5-11H2,1-2,4H3
InChIKeyUWSXDELTEVLKBB-UHFFFAOYSA-N
MW354.46 g/mol
LogP5.27
Rot. Bonds7

About 5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine

5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine (PubChem CID 156728405) has the molecular formula C20H29F3N2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine
PubChem CID156728405
Molecular FormulaC20H29F3N2
Molecular Weight354.46 g/mol
Exact Mass354.23
IUPAC Name5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine
SMILESC=C(C)C(CC(C)C)N1C=C(CCN2CCC2)C(C(F)(F)F)=CC1=C
InChIInChI=1S/C20H29F3N2/c1-14(2)11-19(15(3)4)25-13-17(7-10-24-8-6-9-24)18(12-16(25)5)20(21,22)23/h12-14,19H,3,5-11H2,1-2,4H3
InChIKeyUWSXDELTEVLKBB-UHFFFAOYSA-N
XLogP5.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(6-butan-2-yl-1-methyl-2H-pyridin-5-yl)-2-methyl-1-[(Z)-1,1,1-trifluorobut-2-en-2-yl]-2H-pyridine
CID 139453629
5-[(1-Fluoroazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine
CID 157256731
5-[2-(3-Fluoroazetidin-1-yl)ethyl]-4-methyl-2-methylidene-1-propan-2-ylpyridine
CID 157256737
N,N-dimethyl-2-[6-methylidene-1-propan-2-yl-4-(trifluoromethyl)-3-pyridinyl]ethanamine
CID 157402262
4-[(3-Fluoro-1-methylazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine
CID 160499774
(1Z,3E)-2-[2-(azetidin-1-yl)ethyl]-N-methyl-N-(4-methylpentan-2-yl)-3-(trifluoromethyl)hexa-1,3,5-trien-1-amine
CID 163260391
5-[(1-Methylazetidin-3-yl)methyl]-2-methylidene-1-propan-2-ylpyridine
CID 157256734

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine?
The IUPAC name of 5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine (CID 156728405) is 5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine is C=C(C)C(CC(C)C)N1C=C(CCN2CCC2)C(C(F)(F)F)=CC1=C.
What is the InChIKey of 5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine?
The InChIKey is UWSXDELTEVLKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2/c1-14(2)11-19(15(3)4)25-13-17(7-10-24-8-6-9-24)18(12-16(25)5)20(21,22)23/h12-14,19H,3,5-11H2,1-2,4H3.
What are the key properties of 5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine?
5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine has a molecular weight of 354.46 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azetidin-1-yl)ethyl]-1-(2,5-dimethylhex-1-en-3-yl)-2-methylidene-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 156728405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).