4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid

C12H12ClFN4O2 — CID 80541612

IUPAC4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C12H12ClFN4O2/c1-7(12(19)20)5-6-18-11(15-16-17-18)10-8(13)3-2-4-9(10)14/h2-4,7H,5-6H2,1H3,(H,19,20)
InChIKeyKYHLZMIONOZODQ-UHFFFAOYSA-N
MW298.70 g/mol
LogP2.24
Rot. Bonds5

About 4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid

4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541612) has the molecular formula C12H12ClFN4O2 and a molecular weight of 298.70 g/mol. Its IUPAC name is 4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541612
Molecular FormulaC12H12ClFN4O2
Molecular Weight298.70 g/mol
Exact Mass298.06
IUPAC Name4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C12H12ClFN4O2/c1-7(12(19)20)5-6-18-11(15-16-17-18)10-8(13)3-2-4-9(10)14/h2-4,7H,5-6H2,1H3,(H,19,20)
InChIKeyKYHLZMIONOZODQ-UHFFFAOYSA-N
XLogP2.24
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 80541612) is 4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid is CC(CCn1nnnc1-c1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is KYHLZMIONOZODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2/c1-7(12(19)20)5-6-18-11(15-16-17-18)10-8(13)3-2-4-9(10)14/h2-4,7H,5-6H2,1H3,(H,19,20).
What are the key properties of 4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 298.70 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloro-6-fluorophenyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 80541612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).