3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol

C9H15F2N3O2 — CID 66185546

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1nccn1C(F)F
InChIInChI=1S/C9H15F2N3O2/c1-9(16,6-15)5-12-4-7-13-2-3-14(7)8(10)11/h2-3,8,12,15-16H,4-6H2,1H3
InChIKeyHKKLQDXLLQAECI-UHFFFAOYSA-N
MW235.23 g/mol
LogP0.11
Rot. Bonds6

About 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol

3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol (PubChem CID 66185546) has the molecular formula C9H15F2N3O2 and a molecular weight of 235.23 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol
PubChem CID66185546
Molecular FormulaC9H15F2N3O2
Molecular Weight235.23 g/mol
Exact Mass235.11
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNCc1nccn1C(F)F
InChIInChI=1S/C9H15F2N3O2/c1-9(16,6-15)5-12-4-7-13-2-3-14(7)8(10)11/h2-3,8,12,15-16H,4-6H2,1H3
InChIKeyHKKLQDXLLQAECI-UHFFFAOYSA-N
XLogP0.11
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol (CID 66185546) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol is CC(O)(CO)CNCc1nccn1C(F)F.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol?
The InChIKey is HKKLQDXLLQAECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O2/c1-9(16,6-15)5-12-4-7-13-2-3-14(7)8(10)11/h2-3,8,12,15-16H,4-6H2,1H3.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol?
3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol has a molecular weight of 235.23 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylamino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66185546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).