2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine

C8H13F2N3 — CID 90751246

IUPAC2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine
SMILESCNCCc1cn(CC(F)F)cn1
InChIInChI=1S/C8H13F2N3/c1-11-3-2-7-4-13(6-12-7)5-8(9)10/h4,6,8,11H,2-3,5H2,1H3
InChIKeyKOOHWYFIVMUSIA-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.91
Rot. Bonds5

About 2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine

2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine (PubChem CID 90751246) has the molecular formula C8H13F2N3 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine
PubChem CID90751246
Molecular FormulaC8H13F2N3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine
SMILESCNCCc1cn(CC(F)F)cn1
InChIInChI=1S/C8H13F2N3/c1-11-3-2-7-4-13(6-12-7)5-8(9)10/h4,6,8,11H,2-3,5H2,1H3
InChIKeyKOOHWYFIVMUSIA-UHFFFAOYSA-N
XLogP0.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine?
The IUPAC name of 2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine (CID 90751246) is 2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine is CNCCc1cn(CC(F)F)cn1.
What is the InChIKey of 2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine?
The InChIKey is KOOHWYFIVMUSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3/c1-11-3-2-7-4-13(6-12-7)5-8(9)10/h4,6,8,11H,2-3,5H2,1H3.
What are the key properties of 2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine?
2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine has a molecular weight of 189.21 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethyl)imidazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 90751246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).