[3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate

C11H8F2N2O3 — CID 70441305

IUPAC[3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cncn1Cc1c(F)cccc1F
InChIInChI=1S/C11H8F2N2O3/c12-8-2-1-3-9(13)7(8)5-15-6-14-4-10(15)18-11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyNCLXUVHFCUASQQ-UHFFFAOYSA-N
MW254.19 g/mol
LogP2.27
Rot. Bonds3

About [3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate

[3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate (PubChem CID 70441305) has the molecular formula C11H8F2N2O3 and a molecular weight of 254.19 g/mol. Its IUPAC name is [3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate
PubChem CID70441305
Molecular FormulaC11H8F2N2O3
Molecular Weight254.19 g/mol
Exact Mass254.05
IUPAC Name[3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate
SMILESO=C(O)Oc1cncn1Cc1c(F)cccc1F
InChIInChI=1S/C11H8F2N2O3/c12-8-2-1-3-9(13)7(8)5-15-6-14-4-10(15)18-11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyNCLXUVHFCUASQQ-UHFFFAOYSA-N
XLogP2.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate?
The IUPAC name of [3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate (CID 70441305) is [3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate?
The canonical SMILES for [3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate is O=C(O)Oc1cncn1Cc1c(F)cccc1F.
What is the InChIKey of [3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate?
The InChIKey is NCLXUVHFCUASQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3/c12-8-2-1-3-9(13)7(8)5-15-6-14-4-10(15)18-11(16)17/h1-4,6H,5H2,(H,16,17).
What are the key properties of [3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate?
[3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate has a molecular weight of 254.19 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,6-difluorophenyl)methyl]imidazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 70441305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).