2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane

C8H14FN3O2 — CID 178096029

IUPAC2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane
SMILESCC.Cc1[nH]c(F)nc1C(N)C(=O)O
InChIInChI=1S/C6H8FN3O2.C2H6/c1-2-4(3(8)5(11)12)10-6(7)9-2;1-2/h3H,8H2,1H3,(H,9,10)(H,11,12);1-2H3
InChIKeyXCHYOKVNYBCRLR-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.97
Rot. Bonds2

About 2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane

2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane (PubChem CID 178096029) has the molecular formula C8H14FN3O2 and a molecular weight of 203.22 g/mol. Its IUPAC name is 2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane.

Molecular Properties

Compound Name2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane
PubChem CID178096029
Molecular FormulaC8H14FN3O2
Molecular Weight203.22 g/mol
Exact Mass203.11
IUPAC Name2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane
SMILESCC.Cc1[nH]c(F)nc1C(N)C(=O)O
InChIInChI=1S/C6H8FN3O2.C2H6/c1-2-4(3(8)5(11)12)10-6(7)9-2;1-2/h3H,8H2,1H3,(H,9,10)(H,11,12);1-2H3
InChIKeyXCHYOKVNYBCRLR-UHFFFAOYSA-N
XLogP0.97
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane?
The IUPAC name of 2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane (CID 178096029) is 2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane.
What is the SMILES notation for 2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane?
The canonical SMILES for 2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane is CC.Cc1[nH]c(F)nc1C(N)C(=O)O.
What is the InChIKey of 2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane?
The InChIKey is XCHYOKVNYBCRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2.C2H6/c1-2-4(3(8)5(11)12)10-6(7)9-2;1-2/h3H,8H2,1H3,(H,9,10)(H,11,12);1-2H3.
What are the key properties of 2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane?
2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane has a molecular weight of 203.22 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-fluoro-5-methyl-1H-imidazol-4-yl)acetic acid;ethane is sourced from PubChem (CID 178096029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).