6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine

C21H27F2N3O — CID 3009668

IUPAC6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine
SMILES[H]/N=C(/CCC[C@H]1CO[C@@](Cn2ccnc2)(c2ccc(F)cc2F)C1)C(C)C
InChIInChI=1S/C21H27F2N3O/c1-15(2)20(24)5-3-4-16-11-21(27-12-16,13-26-9-8-25-14-26)18-7-6-17(22)10-19(18)23/h6-10,14-16,24H,3-5,11-13H2,1-2H3/b24-20-/t16-,21+/m1/s1
InChIKeyCQQAVCHEXPPTGG-OGORNPDISA-N
MW375.46 g/mol
LogP4.94
Rot. Bonds8

About 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine

6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine (PubChem CID 3009668) has the molecular formula C21H27F2N3O and a molecular weight of 375.46 g/mol. Its IUPAC name is 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine.

Molecular Properties

Compound Name6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine
PubChem CID3009668
Molecular FormulaC21H27F2N3O
Molecular Weight375.46 g/mol
Exact Mass375.21
IUPAC Name6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine
SMILES[H]/N=C(/CCC[C@H]1CO[C@@](Cn2ccnc2)(c2ccc(F)cc2F)C1)C(C)C
InChIInChI=1S/C21H27F2N3O/c1-15(2)20(24)5-3-4-16-11-21(27-12-16,13-26-9-8-25-14-26)18-7-6-17(22)10-19(18)23/h6-10,14-16,24H,3-5,11-13H2,1-2H3/b24-20-/t16-,21+/m1/s1
InChIKeyCQQAVCHEXPPTGG-OGORNPDISA-N
XLogP4.94
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-(methoxymethyl)phenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 44574989
1-(2,4-Difluorophenyl)-1-[(1H-imidazol-1-yl)methyl]-1,3-dihydroisobenzofuran
CID 457005
1-[[1-(4-phenylphenyl)-3H-isobenzofuran-1-yl]methyl]imidazole
CID 457007
1-[(1-phenyl-3H-isobenzofuran-1-yl)methyl]imidazole
CID 457008
1-[2-Phenyl-2-[(4-phenylphenyl)methoxy]ethyl]imidazole
CID 487071
1-[2-[(4-Phenylphenyl)methoxy]-2-(p-tolyl)ethyl]imidazole
CID 487073
1-[2-[(4-Tert-butylphenyl)methoxy]-2-phenyl-ethyl]imidazole
CID 487079
1-[2-[(4-Tert-butylphenyl)methoxy]-2-(p-tolyl)ethyl]imidazole
CID 487081
6-[(5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)tetrahydrofuran-3-ylidene]-2-methyl-hexan-3-imine
CID 3009667
6-[(3S,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)tetrahydrofuran-3-yl]-2-methyl-hexan-3-one
CID 3009675
6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)tetrahydrofuran-3-yl]-2-methyl-hexan-3-one
CID 3009676
1-[2-[(E)-cinnamyl]oxy-2-phenyl-ethyl]imidazole
CID 6476078

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine?
The IUPAC name of 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine (CID 3009668) is 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine.
What is the SMILES notation for 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine?
The canonical SMILES for 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine is [H]/N=C(/CCC[C@H]1CO[C@@](Cn2ccnc2)(c2ccc(F)cc2F)C1)C(C)C.
What is the InChIKey of 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine?
The InChIKey is CQQAVCHEXPPTGG-OGORNPDISA-N. The full InChI is InChI=1S/C21H27F2N3O/c1-15(2)20(24)5-3-4-16-11-21(27-12-16,13-26-9-8-25-14-26)18-7-6-17(22)10-19(18)23/h6-10,14-16,24H,3-5,11-13H2,1-2H3/b24-20-/t16-,21+/m1/s1.
What are the key properties of 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine?
6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine has a molecular weight of 375.46 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(imidazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-imine is sourced from PubChem (CID 3009668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).