2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane

C20H29F3N2O — CID 176685434

IUPAC2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane
SMILESCC.CC(C)C1=CC(F)=c2nc(C3(C(F)F)COC3)n(C(C)C)c2=CC1
InChIInChI=1S/C18H23F3N2O.C2H6/c1-10(2)12-5-6-14-15(13(19)7-12)22-17(23(14)11(3)4)18(16(20)21)8-24-9-18;1-2/h6-7,10-11,16H,5,8-9H2,1-4H3;1-2H3
InChIKeyOOPKAHCFXHUGIU-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.87
Rot. Bonds4

About 2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane

2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane (PubChem CID 176685434) has the molecular formula C20H29F3N2O and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane.

Molecular Properties

Compound Name2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane
PubChem CID176685434
Molecular FormulaC20H29F3N2O
Molecular Weight370.46 g/mol
Exact Mass370.22
IUPAC Name2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane
SMILESCC.CC(C)C1=CC(F)=c2nc(C3(C(F)F)COC3)n(C(C)C)c2=CC1
InChIInChI=1S/C18H23F3N2O.C2H6/c1-10(2)12-5-6-14-15(13(19)7-12)22-17(23(14)11(3)4)18(16(20)21)8-24-9-18;1-2/h6-7,10-11,16H,5,8-9H2,1-4H3;1-2H3
InChIKeyOOPKAHCFXHUGIU-UHFFFAOYSA-N
XLogP3.87
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-(oxolan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685441
2-[2-(3,3-difluoroazetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685695
2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685435
4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685852
ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685851

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane?
The IUPAC name of 2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane (CID 176685434) is 2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane.
What is the SMILES notation for 2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane?
The canonical SMILES for 2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane is CC.CC(C)C1=CC(F)=c2nc(C3(C(F)F)COC3)n(C(C)C)c2=CC1.
What is the InChIKey of 2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane?
The InChIKey is OOPKAHCFXHUGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O.C2H6/c1-10(2)12-5-6-14-15(13(19)7-12)22-17(23(14)11(3)4)18(16(20)21)8-24-9-18;1-2/h6-7,10-11,16H,5,8-9H2,1-4H3;1-2H3.
What are the key properties of 2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane?
2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane has a molecular weight of 370.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)oxetan-3-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;ethane is sourced from PubChem (CID 176685434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).