methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate

C10H12F2N2O2 — CID 170957684

IUPACmethyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2CC(F)(F)C2)cn1
InChIInChI=1S/C10H12F2N2O2/c1-16-9(15)8-5-14(6-13-8)4-7-2-10(11,12)3-7/h5-7H,2-4H2,1H3
InChIKeyNISNUAGUUKTFTB-UHFFFAOYSA-N
MW230.21 g/mol
LogP1.72
Rot. Bonds3

About methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate

methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate (PubChem CID 170957684) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate
PubChem CID170957684
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Namemethyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(CC2CC(F)(F)C2)cn1
InChIInChI=1S/C10H12F2N2O2/c1-16-9(15)8-5-14(6-13-8)4-7-2-10(11,12)3-7/h5-7H,2-4H2,1H3
InChIKeyNISNUAGUUKTFTB-UHFFFAOYSA-N
XLogP1.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(4-bromobutyl)imidazole-4-carboxylate
CID 53310721
methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate
CID 90440527
ethyl 1-[(3,3-difluorocyclobutyl)methyl]pyrazole-4-carboxylate
CID 122240406
methyl 1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethyl]imidazole-4-carboxylate
CID 166457077
methyl 5-(3,3-difluoropyrrolidin-1-yl)pyridine-2-carboxylate
CID 150740136
methyl 2-(2,2-difluorocyclopropyl)pyrimidine-5-carboxylate
CID 178137593
3-ethyl-1,1-difluorocyclobutane;methyl 6-chloro-5-[(3,3-difluorocyclobutyl)methoxy]pyridine-2-carboxylate;methyl 6-chloro-5-hydroxypyridine-2-carboxylate
CID 159884825
methyl 3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-4-hydroxypyrazole-5-carboxylate
CID 172823992
1-[(3,3-difluorocyclobutyl)methyl]-3-(1,1-difluoroethyl)-4-methylpyrazole
CID 175828679
methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate
CID 71087451
methyl 5-(2,2-difluoro-7-azaspiro[3.5]nonan-6-yl)pyridine-2-carboxylate;hydrochloride
CID 170975594
2-[(3,3-difluorocyclobutyl)methyl]triazol-4-amine
CID 165479364

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate (CID 170957684) is methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate is COC(=O)c1cn(CC2CC(F)(F)C2)cn1.
What is the InChIKey of methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate?
The InChIKey is NISNUAGUUKTFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c1-16-9(15)8-5-14(6-13-8)4-7-2-10(11,12)3-7/h5-7H,2-4H2,1H3.
What are the key properties of methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate?
methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate has a molecular weight of 230.21 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate is sourced from PubChem (CID 170957684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).