4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid

C11H17F3N4O3 — CID 103213500

IUPAC4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCC(C)CC(Cn1nnnc1COCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H17F3N4O3/c1-7(2)3-8(10(19)20)4-18-9(15-16-17-18)5-21-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyNFKSGWDMYOQERG-UHFFFAOYSA-N
MW310.28 g/mol
LogP1.50
Rot. Bonds8

About 4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid

4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid (PubChem CID 103213500) has the molecular formula C11H17F3N4O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is 4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid
PubChem CID103213500
Molecular FormulaC11H17F3N4O3
Molecular Weight310.28 g/mol
Exact Mass310.13
IUPAC Name4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCC(C)CC(Cn1nnnc1COCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H17F3N4O3/c1-7(2)3-8(10(19)20)4-18-9(15-16-17-18)5-21-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyNFKSGWDMYOQERG-UHFFFAOYSA-N
XLogP1.50
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid (CID 103213500) is 4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid is CC(C)CC(Cn1nnnc1COCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid?
The InChIKey is NFKSGWDMYOQERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O3/c1-7(2)3-8(10(19)20)4-18-9(15-16-17-18)5-21-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid?
4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid has a molecular weight of 310.28 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[5-(2,2,2-trifluoroethoxymethyl)tetrazol-1-yl]methyl]pentanoic acid is sourced from PubChem (CID 103213500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).