2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine

C9H15F2N3O — CID 103081227

IUPAC2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine
SMILESCc1ncc(CNCCOCC(F)F)[nH]1
InChIInChI=1S/C9H15F2N3O/c1-7-13-5-8(14-7)4-12-2-3-15-6-9(10)11/h5,9,12H,2-4,6H2,1H3,(H,13,14)
InChIKeyFBANTQFCNXIOMT-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.09
Rot. Bonds7

About 2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine

2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine (PubChem CID 103081227) has the molecular formula C9H15F2N3O and a molecular weight of 219.23 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine
PubChem CID103081227
Molecular FormulaC9H15F2N3O
Molecular Weight219.23 g/mol
Exact Mass219.12
IUPAC Name2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine
SMILESCc1ncc(CNCCOCC(F)F)[nH]1
InChIInChI=1S/C9H15F2N3O/c1-7-13-5-8(14-7)4-12-2-3-15-6-9(10)11/h5,9,12H,2-4,6H2,1H3,(H,13,14)
InChIKeyFBANTQFCNXIOMT-UHFFFAOYSA-N
XLogP1.09
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine (CID 103081227) is 2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine is Cc1ncc(CNCCOCC(F)F)[nH]1.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine?
The InChIKey is FBANTQFCNXIOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3O/c1-7-13-5-8(14-7)4-12-2-3-15-6-9(10)11/h5,9,12H,2-4,6H2,1H3,(H,13,14).
What are the key properties of 2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine?
2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine has a molecular weight of 219.23 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 103081227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).