2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine

C12H19F2N3O — CID 114128198

IUPAC2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine
SMILESFC(F)COCCn1cncc1C1CCCCN1
InChIInChI=1S/C12H19F2N3O/c13-12(14)8-18-6-5-17-9-15-7-11(17)10-3-1-2-4-16-10/h7,9-10,12,16H,1-6,8H2
InChIKeyOMCYXHZABMIOLU-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.98
Rot. Bonds6

About 2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine

2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine (PubChem CID 114128198) has the molecular formula C12H19F2N3O and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine.

Molecular Properties

Compound Name2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine
PubChem CID114128198
Molecular FormulaC12H19F2N3O
Molecular Weight259.30 g/mol
Exact Mass259.15
IUPAC Name2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine
SMILESFC(F)COCCn1cncc1C1CCCCN1
InChIInChI=1S/C12H19F2N3O/c13-12(14)8-18-6-5-17-9-15-7-11(17)10-3-1-2-4-16-10/h7,9-10,12,16H,1-6,8H2
InChIKeyOMCYXHZABMIOLU-UHFFFAOYSA-N
XLogP1.98
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methyl-1H-imidazol-5-yl)piperidine
CID 82596980
2-(1-ethyl-1H-imidazol-5-yl)piperidine
CID 86812056
N-[(3-methylimidazol-4-yl)methyl]-3-morpholin-4-ylbutan-2-amine
CID 119123822
trans-(1R,2R)-2-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]cyclohexan-1-amine
CID 138000236
N-[(3-methylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 63000850
N,N,1-trimethyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]imidazol-2-amine
CID 64012180
N-[[2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]propan-2-amine
CID 65171710
N-[(3-propylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66129788
N-[(3-ethylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66133033
N-[(3-cyclopropylimidazol-4-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 66141607
N-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-4-yl]methyl]propan-1-amine
CID 66151410
2-methoxy-N-[[3-(3,3,3-trifluoropropyl)imidazol-4-yl]methyl]ethanamine
CID 66151602

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The IUPAC name of 2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine (CID 114128198) is 2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine.
What is the SMILES notation for 2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The canonical SMILES for 2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine is FC(F)COCCn1cncc1C1CCCCN1.
What is the InChIKey of 2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine?
The InChIKey is OMCYXHZABMIOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O/c13-12(14)8-18-6-5-17-9-15-7-11(17)10-3-1-2-4-16-10/h7,9-10,12,16H,1-6,8H2.
What are the key properties of 2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine?
2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine has a molecular weight of 259.30 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,2-difluoroethoxy)ethyl]imidazol-4-yl]piperidine is sourced from PubChem (CID 114128198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).