2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate

C17H20F2N2O2 — CID 66771583

IUPAC2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate
SMILESCc1ccc(F)c(C(C)c2nccn2C(=O)OCC(C)C)c1F
InChIInChI=1S/C17H20F2N2O2/c1-10(2)9-23-17(22)21-8-7-20-16(21)12(4)14-13(18)6-5-11(3)15(14)19/h5-8,10,12H,9H2,1-4H3
InChIKeyQUWDFRYPVBADCD-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.26
Rot. Bonds4

About 2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate

2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate (PubChem CID 66771583) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate
PubChem CID66771583
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate
SMILESCc1ccc(F)c(C(C)c2nccn2C(=O)OCC(C)C)c1F
InChIInChI=1S/C17H20F2N2O2/c1-10(2)9-23-17(22)21-8-7-20-16(21)12(4)14-13(18)6-5-11(3)15(14)19/h5-8,10,12H,9H2,1-4H3
InChIKeyQUWDFRYPVBADCD-UHFFFAOYSA-N
XLogP4.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate (CID 66771583) is 2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate is Cc1ccc(F)c(C(C)c2nccn2C(=O)OCC(C)C)c1F.
What is the InChIKey of 2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate?
The InChIKey is QUWDFRYPVBADCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-10(2)9-23-17(22)21-8-7-20-16(21)12(4)14-13(18)6-5-11(3)15(14)19/h5-8,10,12H,9H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate?
2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[1-(2,6-difluoro-3-methylphenyl)ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 66771583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).