3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid

C13H13F4NO3 — CID 151058058

IUPAC3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid
SMILESCC(Oc1ccc(C(F)(F)F)cc1F)C1CN(C(=O)O)C1
InChIInChI=1S/C13H13F4NO3/c1-7(8-5-18(6-8)12(19)20)21-11-3-2-9(4-10(11)14)13(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,19,20)
InChIKeyMFOMUNBJDYANHN-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.22
Rot. Bonds3

About 3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid

3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid (PubChem CID 151058058) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid
PubChem CID151058058
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid
SMILESCC(Oc1ccc(C(F)(F)F)cc1F)C1CN(C(=O)O)C1
InChIInChI=1S/C13H13F4NO3/c1-7(8-5-18(6-8)12(19)20)21-11-3-2-9(4-10(11)14)13(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,19,20)
InChIKeyMFOMUNBJDYANHN-UHFFFAOYSA-N
XLogP3.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456086
3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
CID 131964994
2-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 82292742
2-[2-fluoro-5-(trifluoromethyl)phenoxy]propanoic acid
CID 152752658
[3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 115969458
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 100639344
3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135334
4-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-1-carboxylic acid
CID 23112413
1,1,1-trifluoro-3-[2-fluoro-4-(trifluoromethyl)phenoxy]propan-2-ol
CID 156853269
(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
CID 70658283
4-tert-butyl-2-fluoro-1-(1-fluoroethoxy)benzene
CID 158756847
(5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
CID 143263010

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid (CID 151058058) is 3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid is CC(Oc1ccc(C(F)(F)F)cc1F)C1CN(C(=O)O)C1.
What is the InChIKey of 3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid?
The InChIKey is MFOMUNBJDYANHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-7(8-5-18(6-8)12(19)20)21-11-3-2-9(4-10(11)14)13(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,19,20).
What are the key properties of 3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid?
3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid has a molecular weight of 307.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 151058058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).