2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid

C11H10F2N4O2 — CID 114217287

IUPAC2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid
SMILESCC(C)c1nnnn1-c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C11H10F2N4O2/c1-5(2)10-14-15-16-17(10)6-3-7(12)9(11(18)19)8(13)4-6/h3-5H,1-2H3,(H,18,19)
InChIKeyXSUFVNHZZIQCBS-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.76
Rot. Bonds3

About 2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid

2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid (PubChem CID 114217287) has the molecular formula C11H10F2N4O2 and a molecular weight of 268.22 g/mol. Its IUPAC name is 2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid
PubChem CID114217287
Molecular FormulaC11H10F2N4O2
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid
SMILESCC(C)c1nnnn1-c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C11H10F2N4O2/c1-5(2)10-14-15-16-17(10)6-3-7(12)9(11(18)19)8(13)4-6/h3-5H,1-2H3,(H,18,19)
InChIKeyXSUFVNHZZIQCBS-UHFFFAOYSA-N
XLogP1.76
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The IUPAC name of 2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid (CID 114217287) is 2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The canonical SMILES for 2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid is CC(C)c1nnnn1-c1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The InChIKey is XSUFVNHZZIQCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2/c1-5(2)10-14-15-16-17(10)6-3-7(12)9(11(18)19)8(13)4-6/h3-5H,1-2H3,(H,18,19).
What are the key properties of 2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid?
2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid has a molecular weight of 268.22 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(5-propan-2-yltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 114217287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).