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

C13H19F2N3O2 — CID 79531567

IUPAC4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2nccn2C(F)F)CC1
InChIInChI=1S/C13H19F2N3O2/c14-13(15)18-6-5-17-11(18)8-16-7-9-1-3-10(4-2-9)12(19)20/h5-6,9-10,13,16H,1-4,7-8H2,(H,19,20)
InChIKeyVZFQJIDBJANODH-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.26
Rot. Bonds6

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

4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79531567) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79531567
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2nccn2C(F)F)CC1
InChIInChI=1S/C13H19F2N3O2/c14-13(15)18-6-5-17-11(18)8-16-7-9-1-3-10(4-2-9)12(19)20/h5-6,9-10,13,16H,1-4,7-8H2,(H,19,20)
InChIKeyVZFQJIDBJANODH-UHFFFAOYSA-N
XLogP2.26
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid (CID 79531567) is 4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2nccn2C(F)F)CC1.
What is the InChIKey of 4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VZFQJIDBJANODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c14-13(15)18-6-5-17-11(18)8-16-7-9-1-3-10(4-2-9)12(19)20/h5-6,9-10,13,16H,1-4,7-8H2,(H,19,20).
What are the key properties of 4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79531567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).