1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid

C13H14F3NO2 — CID 162605389

IUPAC1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid
SMILESCC1(C(F)(F)F)CC(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C13H14F3NO2/c1-12(13(14,15)16)7-10(11(18)19)17(12)8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,18,19)
InChIKeyKLQYFHNCBJUGIK-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.67
Rot. Bonds3

About 1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid

1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid (PubChem CID 162605389) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid
PubChem CID162605389
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid
SMILESCC1(C(F)(F)F)CC(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C13H14F3NO2/c1-12(13(14,15)16)7-10(11(18)19)17(12)8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,18,19)
InChIKeyKLQYFHNCBJUGIK-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
5-benzyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 67355077
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
(2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 175883801
1-benzyl-4,4-dimethylpyrrolidine-3-carboxylic acid
CID 5081554
(3R,4R)-1-benzyl-3-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 124633983
(3S,5R)-1-benzyl-2,3-diethylpyrrolidine-2,5-dicarboxylic acid
CID 175475122
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
1-benzyl-3,3-difluoro-5,5-dimethylpiperidin-4-ol
CID 131168959
(4-benzyl-2-methylpiperazin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 169115361
2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346070
(E)-2,3-bis(1-benzyl-2,2,6,6-tetramethylpiperidin-4-yl)but-2-enedioic acid
CID 87175148

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid?
The IUPAC name of 1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid (CID 162605389) is 1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid is CC1(C(F)(F)F)CC(C(=O)O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid?
The InChIKey is KLQYFHNCBJUGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-12(13(14,15)16)7-10(11(18)19)17(12)8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,18,19).
What are the key properties of 1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid?
1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methyl-4-(trifluoromethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 162605389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).