3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine

C13H14F3NO — CID 171093195

IUPAC3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine
SMILESC=C/C(=C\c1oc(C2CNC2)cc1C)C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-3-10(13(14,15)16)5-11-8(2)4-12(18-11)9-6-17-7-9/h3-5,9,17H,1,6-7H2,2H3/b10-5+
InChIKeyKVMPHKBZAIREEA-BJMVGYQFSA-N
MW257.25 g/mol
LogP3.41
Rot. Bonds3

About 3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine

3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine (PubChem CID 171093195) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine.

Molecular Properties

Compound Name3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine
PubChem CID171093195
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine
SMILESC=C/C(=C\c1oc(C2CNC2)cc1C)C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-3-10(13(14,15)16)5-11-8(2)4-12(18-11)9-6-17-7-9/h3-5,9,17H,1,6-7H2,2H3/b10-5+
InChIKeyKVMPHKBZAIREEA-BJMVGYQFSA-N
XLogP3.41
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Furanethylamine, N,N,5-trimethyl-, hydrochloride
CID 38132
N-[2-(5-methylfuran-2-yl)ethyl]cyclopentanecarboxamide
CID 45817470
N-methyl-1-[5-methyl-2-(trifluoromethyl)furan-3-yl]methanamine
CID 83595177
1-[1-(5-Tert-butyl-3-methylfuran-2-yl)-2-methylpropan-2-yl]-3,3-difluoroazetidine
CID 156169401
3-[6-(Trifluoromethyl)-1-benzofuran-2-yl]azetidine
CID 171092807
tert-butyl 3-[5-[(1E)-2-(1,1-difluoroethyl)buta-1,3-dienyl]-4-methylfuran-2-yl]azetidine-1-carboxylate
CID 171093186
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2,2,2-trifluoroethanamine
CID 43121184
2-(furan-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 43395368
2-[5-(2-Fluorophenyl)furan-2-yl]ethanamine
CID 54775832
2-[5-(2,4-Difluorophenyl)furan-2-yl]ethanamine
CID 54775836
2-[5-(2,6-Difluorophenyl)furan-2-yl]ethanamine
CID 54775882
2-[5-(3-Fluorophenyl)furan-2-yl]ethanamine
CID 54775884

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine?
The IUPAC name of 3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine (CID 171093195) is 3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine.
What is the SMILES notation for 3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine?
The canonical SMILES for 3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine is C=C/C(=C\c1oc(C2CNC2)cc1C)C(F)(F)F.
What is the InChIKey of 3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine?
The InChIKey is KVMPHKBZAIREEA-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-3-10(13(14,15)16)5-11-8(2)4-12(18-11)9-6-17-7-9/h3-5,9,17H,1,6-7H2,2H3/b10-5+.
What are the key properties of 3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine?
3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine has a molecular weight of 257.25 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]furan-2-yl]azetidine is sourced from PubChem (CID 171093195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).