1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol

C13H21F2N3O — CID 64686538

IUPAC1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNCc2nccn2C(F)F)C1
InChIInChI=1S/C13H21F2N3O/c1-10-3-2-4-13(19,7-10)9-16-8-11-17-5-6-18(11)12(14)15/h5-6,10,12,16,19H,2-4,7-9H2,1H3
InChIKeyTVGSPAQUAWJMPD-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.31
Rot. Bonds5

About 1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol

1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol (PubChem CID 64686538) has the molecular formula C13H21F2N3O and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol
PubChem CID64686538
Molecular FormulaC13H21F2N3O
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNCc2nccn2C(F)F)C1
InChIInChI=1S/C13H21F2N3O/c1-10-3-2-4-13(19,7-10)9-16-8-11-17-5-6-18(11)12(14)15/h5-6,10,12,16,19H,2-4,7-9H2,1H3
InChIKeyTVGSPAQUAWJMPD-UHFFFAOYSA-N
XLogP2.31
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol (CID 64686538) is 1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol is CC1CCCC(O)(CNCc2nccn2C(F)F)C1.
What is the InChIKey of 1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol?
The InChIKey is TVGSPAQUAWJMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O/c1-10-3-2-4-13(19,7-10)9-16-8-11-17-5-6-18(11)12(14)15/h5-6,10,12,16,19H,2-4,7-9H2,1H3.
What are the key properties of 1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol?
1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol has a molecular weight of 273.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[1-(difluoromethyl)imidazol-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 64686538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).