2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid

C12H12F2N4O2 — CID 62866627

IUPAC2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid
SMILESCC(C)(C)c1nnnn1-c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H12F2N4O2/c1-12(2,3)11-15-16-17-18(11)9-5-8(14)7(13)4-6(9)10(19)20/h4-5H,1-3H3,(H,19,20)
InChIKeyJMOQQTGMIAJJTG-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.94
Rot. Bonds2

About 2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid

2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid (PubChem CID 62866627) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid
PubChem CID62866627
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid
SMILESCC(C)(C)c1nnnn1-c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H12F2N4O2/c1-12(2,3)11-15-16-17-18(11)9-5-8(14)7(13)4-6(9)10(19)20/h4-5H,1-3H3,(H,19,20)
InChIKeyJMOQQTGMIAJJTG-UHFFFAOYSA-N
XLogP1.94
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid?
The IUPAC name of 2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid (CID 62866627) is 2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid?
The canonical SMILES for 2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid is CC(C)(C)c1nnnn1-c1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid?
The InChIKey is JMOQQTGMIAJJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c1-12(2,3)11-15-16-17-18(11)9-5-8(14)7(13)4-6(9)10(19)20/h4-5H,1-3H3,(H,19,20).
What are the key properties of 2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid?
2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyltetrazol-1-yl)-4,5-difluorobenzoic acid is sourced from PubChem (CID 62866627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).