3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid

C13H14F2N4O2 — CID 81068091

IUPAC3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1-c1cc(F)cc(F)c1
InChIInChI=1S/C13H14F2N4O2/c1-2-8(3-12(20)21)7-19-13(16-17-18-19)9-4-10(14)6-11(15)5-9/h4-6,8H,2-3,7H2,1H3,(H,20,21)
InChIKeyJSKXGRACXBOWRE-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.12
Rot. Bonds6

About 3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid

3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid (PubChem CID 81068091) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid
PubChem CID81068091
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1-c1cc(F)cc(F)c1
InChIInChI=1S/C13H14F2N4O2/c1-2-8(3-12(20)21)7-19-13(16-17-18-19)9-4-10(14)6-11(15)5-9/h4-6,8H,2-3,7H2,1H3,(H,20,21)
InChIKeyJSKXGRACXBOWRE-UHFFFAOYSA-N
XLogP2.12
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid?
The IUPAC name of 3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid (CID 81068091) is 3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid is CCC(CC(=O)O)Cn1nnnc1-c1cc(F)cc(F)c1.
What is the InChIKey of 3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid?
The InChIKey is JSKXGRACXBOWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-2-8(3-12(20)21)7-19-13(16-17-18-19)9-4-10(14)6-11(15)5-9/h4-6,8H,2-3,7H2,1H3,(H,20,21).
What are the key properties of 3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid?
3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,5-difluorophenyl)tetrazol-1-yl]methyl]pentanoic acid is sourced from PubChem (CID 81068091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).