3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid

C14H16F3NO2 — CID 146380627

IUPAC3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid
SMILESCc1ccc(CCC2CN(C(=O)O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2/c1-9-2-4-11(12(6-9)14(15,16)17)5-3-10-7-18(8-10)13(19)20/h2,4,6,10H,3,5,7-8H2,1H3,(H,19,20)
InChIKeyNUHVAAPIFIDMRD-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.56
Rot. Bonds3

About 3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid

3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid (PubChem CID 146380627) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid
PubChem CID146380627
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Name3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid
SMILESCc1ccc(CCC2CN(C(=O)O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO2/c1-9-2-4-11(12(6-9)14(15,16)17)5-3-10-7-18(8-10)13(19)20/h2,4,6,10H,3,5,7-8H2,1H3,(H,19,20)
InChIKeyNUHVAAPIFIDMRD-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid (CID 146380627) is 3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid is Cc1ccc(CCC2CN(C(=O)O)C2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid?
The InChIKey is NUHVAAPIFIDMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-9-2-4-11(12(6-9)14(15,16)17)5-3-10-7-18(8-10)13(19)20/h2,4,6,10H,3,5,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid?
3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 146380627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).