1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid

C15H15FN2O2 — CID 117438181

IUPAC1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESCc1nccn1-c1ccc(C2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C15H15FN2O2/c1-10-17-7-8-18(10)13-4-3-11(9-12(13)16)15(14(19)20)5-2-6-15/h3-4,7-9H,2,5-6H2,1H3,(H,19,20)
InChIKeyOSZKVFUBWBBDJT-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.83
Rot. Bonds3

About 1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid

1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117438181) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117438181
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESCc1nccn1-c1ccc(C2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C15H15FN2O2/c1-10-17-7-8-18(10)13-4-3-11(9-12(13)16)15(14(19)20)5-2-6-15/h3-4,7-9H,2,5-6H2,1H3,(H,19,20)
InChIKeyOSZKVFUBWBBDJT-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid (CID 117438181) is 1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid is Cc1nccn1-c1ccc(C2(C(=O)O)CCC2)cc1F.
What is the InChIKey of 1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is OSZKVFUBWBBDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-17-7-8-18(10)13-4-3-11(9-12(13)16)15(14(19)20)5-2-6-15/h3-4,7-9H,2,5-6H2,1H3,(H,19,20).
What are the key properties of 1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid?
1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 274.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117438181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).