1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid

C7H11FN4O2 — CID 84670495

IUPAC1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid
SMILESCC(C)(F)CCn1nnnc1C(=O)O
InChIInChI=1S/C7H11FN4O2/c1-7(2,8)3-4-12-5(6(13)14)9-10-11-12/h3-4H2,1-2H3,(H,13,14)
InChIKeySSPADUWSCABGRP-UHFFFAOYSA-N
MW202.19 g/mol
LogP0.51
Rot. Bonds4

About 1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid

1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid (PubChem CID 84670495) has the molecular formula C7H11FN4O2 and a molecular weight of 202.19 g/mol. Its IUPAC name is 1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid
PubChem CID84670495
Molecular FormulaC7H11FN4O2
Molecular Weight202.19 g/mol
Exact Mass202.09
IUPAC Name1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid
SMILESCC(C)(F)CCn1nnnc1C(=O)O
InChIInChI=1S/C7H11FN4O2/c1-7(2,8)3-4-12-5(6(13)14)9-10-11-12/h3-4H2,1-2H3,(H,13,14)
InChIKeySSPADUWSCABGRP-UHFFFAOYSA-N
XLogP0.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid?
The IUPAC name of 1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid (CID 84670495) is 1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid is CC(C)(F)CCn1nnnc1C(=O)O.
What is the InChIKey of 1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid?
The InChIKey is SSPADUWSCABGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN4O2/c1-7(2,8)3-4-12-5(6(13)14)9-10-11-12/h3-4H2,1-2H3,(H,13,14).
What are the key properties of 1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid?
1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid has a molecular weight of 202.19 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-3-methylbutyl)tetrazole-5-carboxylic acid is sourced from PubChem (CID 84670495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).