4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid

C12H13FN4O2 — CID 63189880

IUPAC4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid
SMILESCC(C)(C)c1nnnn1-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H13FN4O2/c1-12(2,3)11-14-15-16-17(11)9-5-4-7(10(18)19)6-8(9)13/h4-6H,1-3H3,(H,18,19)
InChIKeyLYRWUUWHLYALRK-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.80
Rot. Bonds2

About 4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid

4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid (PubChem CID 63189880) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid
PubChem CID63189880
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid
SMILESCC(C)(C)c1nnnn1-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H13FN4O2/c1-12(2,3)11-14-15-16-17(11)9-5-4-7(10(18)19)6-8(9)13/h4-6H,1-3H3,(H,18,19)
InChIKeyLYRWUUWHLYALRK-UHFFFAOYSA-N
XLogP1.80
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid (CID 63189880) is 4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid is CC(C)(C)c1nnnn1-c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid?
The InChIKey is LYRWUUWHLYALRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-12(2,3)11-14-15-16-17(11)9-5-4-7(10(18)19)6-8(9)13/h4-6H,1-3H3,(H,18,19).
What are the key properties of 4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid?
4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid has a molecular weight of 264.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyltetrazol-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 63189880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).