1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid

C12H11FN2O2 — CID 64763542

IUPAC1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
SMILESN#Cc1ccc(F)cc1CN1CC(C(=O)O)C1
InChIInChI=1S/C12H11FN2O2/c13-11-2-1-8(4-14)9(3-11)5-15-6-10(7-15)12(16)17/h1-3,10H,5-7H2,(H,16,17)
InChIKeyNYUCVHZJFDWLHD-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.21
Rot. Bonds3

About 1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid

1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 64763542) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
PubChem CID64763542
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid
SMILESN#Cc1ccc(F)cc1CN1CC(C(=O)O)C1
InChIInChI=1S/C12H11FN2O2/c13-11-2-1-8(4-14)9(3-11)5-15-6-10(7-15)12(16)17/h1-3,10H,5-7H2,(H,16,17)
InChIKeyNYUCVHZJFDWLHD-UHFFFAOYSA-N
XLogP1.21
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
1-[(2-cyano-5-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745130
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 64763359
2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 79993584
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 107906014
4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 64765966
(3R,4S)-1-[(2-cyano-5-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120963542

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid (CID 64763542) is 1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid is N#Cc1ccc(F)cc1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is NYUCVHZJFDWLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c13-11-2-1-8(4-14)9(3-11)5-15-6-10(7-15)12(16)17/h1-3,10H,5-7H2,(H,16,17).
What are the key properties of 1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid?
1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 234.23 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-5-fluorophenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 64763542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).