1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

C13H12BrFN4O2 — CID 114561310

IUPAC1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2c(F)cccc2Br)CCC1
InChIInChI=1S/C13H12BrFN4O2/c14-8-3-1-4-9(15)10(8)11-16-17-18-19(11)7-13(12(20)21)5-2-6-13/h1,3-4H,2,5-7H2,(H,20,21)
InChIKeyJWPSGEQBWFCVPB-UHFFFAOYSA-N
MW355.17 g/mol
LogP2.50
Rot. Bonds4

About 1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid

1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (PubChem CID 114561310) has the molecular formula C13H12BrFN4O2 and a molecular weight of 355.17 g/mol. Its IUPAC name is 1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
PubChem CID114561310
Molecular FormulaC13H12BrFN4O2
Molecular Weight355.17 g/mol
Exact Mass354.01
IUPAC Name1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2c(F)cccc2Br)CCC1
InChIInChI=1S/C13H12BrFN4O2/c14-8-3-1-4-9(15)10(8)11-16-17-18-19(11)7-13(12(20)21)5-2-6-13/h1,3-4H,2,5-7H2,(H,20,21)
InChIKeyJWPSGEQBWFCVPB-UHFFFAOYSA-N
XLogP2.50
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid (CID 114561310) is 1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(Cn2nnnc2-c2c(F)cccc2Br)CCC1.
What is the InChIKey of 1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is JWPSGEQBWFCVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O2/c14-8-3-1-4-9(15)10(8)11-16-17-18-19(11)7-13(12(20)21)5-2-6-13/h1,3-4H,2,5-7H2,(H,20,21).
What are the key properties of 1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid?
1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 355.17 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-bromo-6-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 114561310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).