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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Related Compounds

2-(3-Fluorocyclohexa-1,5-dien-1-yl)-1-methylazetidine
CID 134386446
N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine
CID 138518701
2-fluoro-N-methyl-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine
CID 142309063
N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine
CID 142550065
Ethane;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrocyclohepta[b]pyridine
CID 143548588
2-Ethyl-8-fluoro-1,3,4,5,6,7-hexahydro-2-benzazepine
CID 144144898
N-[(2,6-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-ethylpropan-1-amine
CID 144347429
3,3,3-trifluoro-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-N-methylpropan-1-amine
CID 144800457
ethane;3,3,3-trifluoro-N-[(4-fluorocyclohexa-1,3-dien-1-yl)methyl]-N-methylpropan-1-amine
CID 144800482
N,N-dimethyl-1-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propan-1-amine;ethane
CID 145352657
(2Z,4E)-4-(1,1-difluoroethyl)-N-hexan-2-yl-N,3-dimethylhepta-2,4-dien-1-amine
CID 167169510
1-(2,2-difluoroethyl)-4-methyl-5-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyridine
CID 170093351

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).