4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid

C11H10BrFN4O2 — CID 114020246

IUPAC4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1-c1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFN4O2/c12-8-6-7(3-4-9(8)13)11-14-15-16-17(11)5-1-2-10(18)19/h3-4,6H,1-2,5H2,(H,18,19)
InChIKeyRXXKDDUWLDTTQZ-UHFFFAOYSA-N
MW329.13 g/mol
LogP2.11
Rot. Bonds5

About 4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid

4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid (PubChem CID 114020246) has the molecular formula C11H10BrFN4O2 and a molecular weight of 329.13 g/mol. Its IUPAC name is 4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid
PubChem CID114020246
Molecular FormulaC11H10BrFN4O2
Molecular Weight329.13 g/mol
Exact Mass328.00
IUPAC Name4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1-c1ccc(F)c(Br)c1
InChIInChI=1S/C11H10BrFN4O2/c12-8-6-7(3-4-9(8)13)11-14-15-16-17(11)5-1-2-10(18)19/h3-4,6H,1-2,5H2,(H,18,19)
InChIKeyRXXKDDUWLDTTQZ-UHFFFAOYSA-N
XLogP2.11
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid (CID 114020246) is 4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid is O=C(O)CCCn1nnnc1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid?
The InChIKey is RXXKDDUWLDTTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O2/c12-8-6-7(3-4-9(8)13)11-14-15-16-17(11)5-1-2-10(18)19/h3-4,6H,1-2,5H2,(H,18,19).
What are the key properties of 4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid?
4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid has a molecular weight of 329.13 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-bromo-4-fluorophenyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 114020246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).