[4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate

C13H16F2N2O3 — CID 58400482

IUPAC[4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC(C(=O)n2ccnc2)CC1
InChIInChI=1S/C13H16F2N2O3/c1-13(14,15)12(19)20-10-4-2-9(3-5-10)11(18)17-7-6-16-8-17/h6-10H,2-5H2,1H3
InChIKeyBINVPXZJCXIMOU-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.28
Rot. Bonds3

About [4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate

[4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate (PubChem CID 58400482) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is [4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate
PubChem CID58400482
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name[4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC(C(=O)n2ccnc2)CC1
InChIInChI=1S/C13H16F2N2O3/c1-13(14,15)12(19)20-10-4-2-9(3-5-10)11(18)17-7-6-16-8-17/h6-10H,2-5H2,1H3
InChIKeyBINVPXZJCXIMOU-UHFFFAOYSA-N
XLogP2.28
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate?
The IUPAC name of [4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate (CID 58400482) is [4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate.
What is the SMILES notation for [4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate?
The canonical SMILES for [4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1CCC(C(=O)n2ccnc2)CC1.
What is the InChIKey of [4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate?
The InChIKey is BINVPXZJCXIMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-13(14,15)12(19)20-10-4-2-9(3-5-10)11(18)17-7-6-16-8-17/h6-10H,2-5H2,1H3.
What are the key properties of [4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate?
[4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate has a molecular weight of 286.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(imidazole-1-carbonyl)cyclohexyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58400482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).