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

C13H14F2N4O2 — CID 81067960

IUPAC4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N4O2/c1-8(4-13(20)21)7-19-12(16-17-18-19)6-9-2-3-10(14)11(15)5-9/h2-3,5,8H,4,6-7H2,1H3,(H,20,21)
InChIKeyMEDZWZFJJSNTLG-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.65
Rot. Bonds6

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

4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid (PubChem CID 81067960) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
PubChem CID81067960
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N4O2/c1-8(4-13(20)21)7-19-12(16-17-18-19)6-9-2-3-10(14)11(15)5-9/h2-3,5,8H,4,6-7H2,1H3,(H,20,21)
InChIKeyMEDZWZFJJSNTLG-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid (CID 81067960) is 4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cn1nnnc1Cc1ccc(F)c(F)c1.
What is the InChIKey of 4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is MEDZWZFJJSNTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-8(4-13(20)21)7-19-12(16-17-18-19)6-9-2-3-10(14)11(15)5-9/h2-3,5,8H,4,6-7H2,1H3,(H,20,21).
What are the key properties of 4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid?
4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 81067960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).