2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid

C10H15FN2O2 — CID 84680328

IUPAC2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid
SMILESCC(C)(F)CCn1cncc1CC(=O)O
InChIInChI=1S/C10H15FN2O2/c1-10(2,11)3-4-13-7-12-6-8(13)5-9(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyAXLGIZRPGZJOMT-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.65
Rot. Bonds5

About 2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid

2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid (PubChem CID 84680328) has the molecular formula C10H15FN2O2 and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid
PubChem CID84680328
Molecular FormulaC10H15FN2O2
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Name2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid
SMILESCC(C)(F)CCn1cncc1CC(=O)O
InChIInChI=1S/C10H15FN2O2/c1-10(2,11)3-4-13-7-12-6-8(13)5-9(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyAXLGIZRPGZJOMT-UHFFFAOYSA-N
XLogP1.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid (CID 84680328) is 2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid is CC(C)(F)CCn1cncc1CC(=O)O.
What is the InChIKey of 2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid?
The InChIKey is AXLGIZRPGZJOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O2/c1-10(2,11)3-4-13-7-12-6-8(13)5-9(14)15/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid?
2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid has a molecular weight of 214.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluoro-3-methylbutyl)imidazol-4-yl]acetic acid is sourced from PubChem (CID 84680328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).