3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid

C11H10F2N4O2 — CID 66043220

IUPAC3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2N4O2/c1-6(4-10(18)19)17-11(14-15-16-17)7-2-3-8(12)9(13)5-7/h2-3,5-6H,4H2,1H3,(H,18,19)
InChIKeyBMEHWYGXBQEDSA-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.65
Rot. Bonds4

About 3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid

3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid (PubChem CID 66043220) has the molecular formula C11H10F2N4O2 and a molecular weight of 268.22 g/mol. Its IUPAC name is 3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid
PubChem CID66043220
Molecular FormulaC11H10F2N4O2
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2N4O2/c1-6(4-10(18)19)17-11(14-15-16-17)7-2-3-8(12)9(13)5-7/h2-3,5-6H,4H2,1H3,(H,18,19)
InChIKeyBMEHWYGXBQEDSA-UHFFFAOYSA-N
XLogP1.65
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid (CID 66043220) is 3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)n1nnnc1-c1ccc(F)c(F)c1.
What is the InChIKey of 3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is BMEHWYGXBQEDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2/c1-6(4-10(18)19)17-11(14-15-16-17)7-2-3-8(12)9(13)5-7/h2-3,5-6H,4H2,1H3,(H,18,19).
What are the key properties of 3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid?
3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 268.22 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-difluorophenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66043220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).