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

C14H16F3NO3 — CID 146380657

IUPAC3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CCC2CN(C(=O)O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-21-11-5-4-10(12(6-11)14(15,16)17)3-2-9-7-18(8-9)13(19)20/h4-6,9H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyPMPJNGSLMQYIPN-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.26
Rot. Bonds4

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

3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid (PubChem CID 146380657) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid
PubChem CID146380657
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CCC2CN(C(=O)O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-21-11-5-4-10(12(6-11)14(15,16)17)3-2-9-7-18(8-9)13(19)20/h4-6,9H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyPMPJNGSLMQYIPN-UHFFFAOYSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid (CID 146380657) is 3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid is COc1ccc(CCC2CN(C(=O)O)C2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid?
The InChIKey is PMPJNGSLMQYIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-21-11-5-4-10(12(6-11)14(15,16)17)3-2-9-7-18(8-9)13(19)20/h4-6,9H,2-3,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid?
3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-methoxy-2-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 146380657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).