3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid

C8H10F2N2O3 — CID 66134547

IUPAC3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCCn1cncc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C8H10F2N2O3/c1-2-12-4-11-3-5(12)6(13)8(9,10)7(14)15/h3-4,6,13H,2H2,1H3,(H,14,15)
InChIKeyRSCVWKBJFCPTHR-UHFFFAOYSA-N
MW220.18 g/mol
LogP0.66
Rot. Bonds4

About 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid

3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (PubChem CID 66134547) has the molecular formula C8H10F2N2O3 and a molecular weight of 220.18 g/mol. Its IUPAC name is 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
PubChem CID66134547
Molecular FormulaC8H10F2N2O3
Molecular Weight220.18 g/mol
Exact Mass220.07
IUPAC Name3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
SMILESCCn1cncc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C8H10F2N2O3/c1-2-12-4-11-3-5(12)6(13)8(9,10)7(14)15/h3-4,6,13H,2H2,1H3,(H,14,15)
InChIKeyRSCVWKBJFCPTHR-UHFFFAOYSA-N
XLogP0.66
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

D-Histidine, beta-hydroxy-, erythro-
CID 429096
(2S,3R)-beta-Hydroxyhistidine
CID 3246578
Erythro-beta-hydroxy-l-histidine
CID 10219610
N-3'-(2-hydroxypropyl)histidine
CID 133759
2-hydroxy-3-(1-methyl-1H-imidazol-4-yl)propanoic acid
CID 131632030
beta-Hydroxyhistidine
CID 12071048
(2R,3S)-beta-Hydroxyhistidine
CID 60202176
methyl 3-(3-methyl-3H-imidazol-4-yl)propionate trifluoroacetate
CID 66988452
Methyl 3-[1-(4,4-difluoropentyl)imidazol-4-yl]propanoate
CID 142115131
2-Methyl-3-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]propanoic acid
CID 145304933
2-hydroxy-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
CID 165904486
3-Hydroxy-3-(1H-imidazol-5-yl)propanoic acid
CID 542760

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid (CID 66134547) is 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid is CCn1cncc1C(O)C(F)(F)C(=O)O.
What is the InChIKey of 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
The InChIKey is RSCVWKBJFCPTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O3/c1-2-12-4-11-3-5(12)6(13)8(9,10)7(14)15/h3-4,6,13H,2H2,1H3,(H,14,15).
What are the key properties of 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid?
3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid has a molecular weight of 220.18 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 66134547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).