1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine

C12H16F3N — CID 130286923

IUPAC1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine
SMILESCC1=CC(C(F)(F)F)=C(CN2CCC2)CC1
InChIInChI=1S/C12H16F3N/c1-9-3-4-10(8-16-5-2-6-16)11(7-9)12(13,14)15/h7H,2-6,8H2,1H3
InChIKeyLHWUCARYNJXTTF-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.29
Rot. Bonds2

About 1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine

1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine (PubChem CID 130286923) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine.

Molecular Properties

Compound Name1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine
PubChem CID130286923
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine
SMILESCC1=CC(C(F)(F)F)=C(CN2CCC2)CC1
InChIInChI=1S/C12H16F3N/c1-9-3-4-10(8-16-5-2-6-16)11(7-9)12(13,14)15/h7H,2-6,8H2,1H3
InChIKeyLHWUCARYNJXTTF-UHFFFAOYSA-N
XLogP3.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine?
The IUPAC name of 1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine (CID 130286923) is 1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine.
What is the SMILES notation for 1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine?
The canonical SMILES for 1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine is CC1=CC(C(F)(F)F)=C(CN2CCC2)CC1.
What is the InChIKey of 1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine?
The InChIKey is LHWUCARYNJXTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-9-3-4-10(8-16-5-2-6-16)11(7-9)12(13,14)15/h7H,2-6,8H2,1H3.
What are the key properties of 1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine?
1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine has a molecular weight of 231.26 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]azetidine is sourced from PubChem (CID 130286923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).