2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid

C13H13FN2O2 — CID 64615910

IUPAC2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
SMILESN#Cc1ccc(F)c(CN2CC(CC(=O)O)C2)c1
InChIInChI=1S/C13H13FN2O2/c14-12-2-1-9(5-15)3-11(12)8-16-6-10(7-16)4-13(17)18/h1-3,10H,4,6-8H2,(H,17,18)
InChIKeyQOULEQMNTVEAKL-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.60
Rot. Bonds4

About 2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid

2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid (PubChem CID 64615910) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
PubChem CID64615910
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
SMILESN#Cc1ccc(F)c(CN2CC(CC(=O)O)C2)c1
InChIInChI=1S/C13H13FN2O2/c14-12-2-1-9(5-15)3-11(12)8-16-6-10(7-16)4-13(17)18/h1-3,10H,4,6-8H2,(H,17,18)
InChIKeyQOULEQMNTVEAKL-UHFFFAOYSA-N
XLogP1.60
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-fluoro-3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 62355947
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
4-fluoro-3-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 79507329
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86972233
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid (CID 64615910) is 2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid is N#Cc1ccc(F)c(CN2CC(CC(=O)O)C2)c1.
What is the InChIKey of 2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid?
The InChIKey is QOULEQMNTVEAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-12-2-1-9(5-15)3-11(12)8-16-6-10(7-16)4-13(17)18/h1-3,10H,4,6-8H2,(H,17,18).
What are the key properties of 2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid?
2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid has a molecular weight of 248.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64615910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).