methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate

C13H19F2N3O2 — CID 119137530

IUPACmethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NCc2nccn2C(F)F)CC1
InChIInChI=1S/C13H19F2N3O2/c1-20-12(19)9-2-4-10(5-3-9)17-8-11-16-6-7-18(11)13(14)15/h6-7,9-10,13,17H,2-5,8H2,1H3
InChIKeyYFFZPTYWRRJRPK-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.10
Rot. Bonds5

About methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate

methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate (PubChem CID 119137530) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate
PubChem CID119137530
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Namemethyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NCc2nccn2C(F)F)CC1
InChIInChI=1S/C13H19F2N3O2/c1-20-12(19)9-2-4-10(5-3-9)17-8-11-16-6-7-18(11)13(14)15/h6-7,9-10,13,17H,2-5,8H2,1H3
InChIKeyYFFZPTYWRRJRPK-UHFFFAOYSA-N
XLogP2.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate (CID 119137530) is methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NCc2nccn2C(F)F)CC1.
What is the InChIKey of methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate?
The InChIKey is YFFZPTYWRRJRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-20-12(19)9-2-4-10(5-3-9)17-8-11-16-6-7-18(11)13(14)15/h6-7,9-10,13,17H,2-5,8H2,1H3.
What are the key properties of methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate?
methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(difluoromethyl)imidazol-2-yl]methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 119137530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).