2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid

C12H20F2N4O3 — CID 103213501

IUPAC2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cn1nnnc1CCOCC(F)F)C(=O)O
InChIInChI=1S/C12H20F2N4O3/c1-8(2)5-9(12(19)20)6-18-11(15-16-17-18)3-4-21-7-10(13)14/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyHPVOCQFNOZWKPF-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.24
Rot. Bonds10

About 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid

2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid (PubChem CID 103213501) has the molecular formula C12H20F2N4O3 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid
PubChem CID103213501
Molecular FormulaC12H20F2N4O3
Molecular Weight306.31 g/mol
Exact Mass306.15
IUPAC Name2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cn1nnnc1CCOCC(F)F)C(=O)O
InChIInChI=1S/C12H20F2N4O3/c1-8(2)5-9(12(19)20)6-18-11(15-16-17-18)3-4-21-7-10(13)14/h8-10H,3-7H2,1-2H3,(H,19,20)
InChIKeyHPVOCQFNOZWKPF-UHFFFAOYSA-N
XLogP1.24
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-hexyltetrazol-1-yl)methyl]-4-methylpentanoic acid
CID 114754247
2-methyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazol-1-yl]propanoic acid
CID 103213487
1-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 103213522
1-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 103213526
2-[[5-(2-methoxypropan-2-yl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
CID 103028689
1-[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 103213515
2-methyl-3-(5-propyltetrazol-1-yl)propanoic acid
CID 66046752
5-(3-methylbutyl)-1-(2-methylpropyl)tetrazole
CID 137470788
2-[[5-(5-fluoro-2-pyridinyl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
CID 104643311
2-[[5-(5-fluoro-3-pyridinyl)tetrazol-1-yl]methyl]-4-methylpentanoic acid
CID 104786748
3-methyl-4-[5-(2-phenoxyethyl)tetrazol-1-yl]butanoic acid
CID 81067843
2-[5-(2-methoxyethyl)tetrazol-1-yl]acetic acid
CID 84759092

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid (CID 103213501) is 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid is CC(C)CC(Cn1nnnc1CCOCC(F)F)C(=O)O.
What is the InChIKey of 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid?
The InChIKey is HPVOCQFNOZWKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O3/c1-8(2)5-9(12(19)20)6-18-11(15-16-17-18)3-4-21-7-10(13)14/h8-10H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid?
2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid has a molecular weight of 306.31 g/mol, XLogP of 1.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2,2-difluoroethoxy)ethyl]tetrazol-1-yl]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 103213501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).