4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid

C12H11BrF2N4O2 — CID 80541359

IUPAC4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1c(F)cc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H11BrF2N4O2/c1-6(12(20)21)2-3-19-11(16-17-18-19)10-8(14)4-7(13)5-9(10)15/h4-6H,2-3H2,1H3,(H,20,21)
InChIKeyGJNZIMPBFPSMNP-UHFFFAOYSA-N
MW361.15 g/mol
LogP2.49
Rot. Bonds5

About 4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid

4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541359) has the molecular formula C12H11BrF2N4O2 and a molecular weight of 361.15 g/mol. Its IUPAC name is 4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541359
Molecular FormulaC12H11BrF2N4O2
Molecular Weight361.15 g/mol
Exact Mass360.00
IUPAC Name4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1c(F)cc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H11BrF2N4O2/c1-6(12(20)21)2-3-19-11(16-17-18-19)10-8(14)4-7(13)5-9(10)15/h4-6H,2-3H2,1H3,(H,20,21)
InChIKeyGJNZIMPBFPSMNP-UHFFFAOYSA-N
XLogP2.49
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 80541359) is 4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid is CC(CCn1nnnc1-c1c(F)cc(Br)cc1F)C(=O)O.
What is the InChIKey of 4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is GJNZIMPBFPSMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N4O2/c1-6(12(20)21)2-3-19-11(16-17-18-19)10-8(14)4-7(13)5-9(10)15/h4-6H,2-3H2,1H3,(H,20,21).
What are the key properties of 4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 361.15 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromo-2,6-difluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 80541359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).