[3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate

C17H18F2N2O3 — CID 155373636

IUPAC[3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC(c1ccccc1)n1cncc1C(=O)OCC1(C(F)F)COC1
InChIInChI=1S/C17H18F2N2O3/c1-12(13-5-3-2-4-6-13)21-11-20-7-14(21)15(22)24-10-17(16(18)19)8-23-9-17/h2-7,11-12,16H,8-10H2,1H3
InChIKeyJIEAQMHDVVSTOR-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.93
Rot. Bonds6

About [3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate

[3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 155373636) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is [3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name[3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID155373636
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name[3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC(c1ccccc1)n1cncc1C(=O)OCC1(C(F)F)COC1
InChIInChI=1S/C17H18F2N2O3/c1-12(13-5-3-2-4-6-13)21-11-20-7-14(21)15(22)24-10-17(16(18)19)8-23-9-17/h2-7,11-12,16H,8-10H2,1H3
InChIKeyJIEAQMHDVVSTOR-UHFFFAOYSA-N
XLogP2.93
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373628
(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 78140425
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
(1-acetylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246216
(1-ethylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325730
[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373567
[1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325814
[3-(oxiran-2-yl)oxetan-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325742
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
(2-morpholin-4-yl-3-oxobutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246244
(1-acetylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-acetylcyclobutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-acetylcyclohexyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-acetylcyclopentyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(1-acetylcyclopentyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(3-acetyloxetan-3-yl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;(3-acetyloxetan-3-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 161175093

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of [3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate (CID 155373636) is [3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for [3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for [3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate is CC(c1ccccc1)n1cncc1C(=O)OCC1(C(F)F)COC1.
What is the InChIKey of [3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is JIEAQMHDVVSTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-12(13-5-3-2-4-6-13)21-11-20-7-14(21)15(22)24-10-17(16(18)19)8-23-9-17/h2-7,11-12,16H,8-10H2,1H3.
What are the key properties of [3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate?
[3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 155373636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).