3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid

C11H11FN4O2 — CID 63189921

IUPAC3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid
SMILESCC(C)c1nnnn1-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H11FN4O2/c1-6(2)10-13-14-15-16(10)9-4-3-7(11(17)18)5-8(9)12/h3-6H,1-2H3,(H,17,18)
InChIKeyZMOAJSJAMNYUTN-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.62
Rot. Bonds3

About 3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid

3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid (PubChem CID 63189921) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid
PubChem CID63189921
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid
SMILESCC(C)c1nnnn1-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C11H11FN4O2/c1-6(2)10-13-14-15-16(10)9-4-3-7(11(17)18)5-8(9)12/h3-6H,1-2H3,(H,17,18)
InChIKeyZMOAJSJAMNYUTN-UHFFFAOYSA-N
XLogP1.62
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The IUPAC name of 3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid (CID 63189921) is 3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid is CC(C)c1nnnn1-c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The InChIKey is ZMOAJSJAMNYUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-6(2)10-13-14-15-16(10)9-4-3-7(11(17)18)5-8(9)12/h3-6H,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid?
3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid has a molecular weight of 250.23 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 63189921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).