3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid

C14H17F4NO2 — CID 146380713

IUPAC3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CCC2CNC2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16FN.C2HF3O2/c1-9-2-4-11(12(13)6-9)5-3-10-7-14-8-10;3-2(4,5)1(6)7/h2,4,6,10,14H,3,5,7-8H2,1H3;(H,6,7)
InChIKeyTUFZOVNFFKOREF-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.92
Rot. Bonds3

About 3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid

3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid (PubChem CID 146380713) has the molecular formula C14H17F4NO2 and a molecular weight of 307.29 g/mol. Its IUPAC name is 3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid
PubChem CID146380713
Molecular FormulaC14H17F4NO2
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Name3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CCC2CNC2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16FN.C2HF3O2/c1-9-2-4-11(12(13)6-9)5-3-10-7-14-8-10;3-2(4,5)1(6)7/h2,4,6,10,14H,3,5,7-8H2,1H3;(H,6,7)
InChIKeyTUFZOVNFFKOREF-UHFFFAOYSA-N
XLogP2.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(4-Methylphenyl)azetidine;2,2,2-trifluoroacetic acid
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2-Phenethylazetidine 2,2,2-trifluoroacetate
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid (CID 146380713) is 3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid is Cc1ccc(CCC2CNC2)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid?
The InChIKey is TUFZOVNFFKOREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN.C2HF3O2/c1-9-2-4-11(12(13)6-9)5-3-10-7-14-8-10;3-2(4,5)1(6)7/h2,4,6,10,14H,3,5,7-8H2,1H3;(H,6,7).
What are the key properties of 3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid?
3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid has a molecular weight of 307.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146380713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).