2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine

C9H11F6N — CID 121451036

IUPAC2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine
SMILESCC1NCC1CC=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6N/c1-5-6(4-16-5)2-3-7(8(10,11)12)9(13,14)15/h3,5-6,16H,2,4H2,1H3
InChIKeyXERYPXSMGMVFLY-UHFFFAOYSA-N
MW247.18 g/mol
LogP3.04
Rot. Bonds2

About 2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine

2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine (PubChem CID 121451036) has the molecular formula C9H11F6N and a molecular weight of 247.18 g/mol. Its IUPAC name is 2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine.

Molecular Properties

Compound Name2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine
PubChem CID121451036
Molecular FormulaC9H11F6N
Molecular Weight247.18 g/mol
Exact Mass247.08
IUPAC Name2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine
SMILESCC1NCC1CC=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H11F6N/c1-5-6(4-16-5)2-3-7(8(10,11)12)9(13,14)15/h3,5-6,16H,2,4H2,1H3
InChIKeyXERYPXSMGMVFLY-UHFFFAOYSA-N
XLogP3.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]pyrrolidine
CID 121450917
N-(2,2-difluoroethyl)-7,7,7-trifluoro-6-(trifluoromethyl)hept-5-en-2-amine
CID 121451127
7,7,7-trifluoro-N-methyl-6-(trifluoromethyl)hept-5-en-2-amine
CID 121451133
2-Methyl-3-(3-methylbut-2-enyl)azetidine
CID 121451106

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine?
The IUPAC name of 2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine (CID 121451036) is 2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine.
What is the SMILES notation for 2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine?
The canonical SMILES for 2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine is CC1NCC1CC=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine?
The InChIKey is XERYPXSMGMVFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6N/c1-5-6(4-16-5)2-3-7(8(10,11)12)9(13,14)15/h3,5-6,16H,2,4H2,1H3.
What are the key properties of 2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine?
2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine has a molecular weight of 247.18 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4,4,4-trifluoro-3-(trifluoromethyl)but-2-enyl]azetidine is sourced from PubChem (CID 121451036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).