5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole

C22H21F4NO — CID 171619705

IUPAC5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole
SMILESCCC(F)c1cc(F)cc(F)c1Cc1ccc(C)c2c1CC1(F)N=C(C)OC21
InChIInChI=1S/C22H21F4NO/c1-4-18(24)16-8-14(23)9-19(25)15(16)7-13-6-5-11(2)20-17(13)10-22(26)21(20)28-12(3)27-22/h5-6,8-9,18,21H,4,7,10H2,1-3H3
InChIKeyOIYLZFBXNVKIMY-UHFFFAOYSA-N
MW391.41 g/mol
LogP6.00
Rot. Bonds4

About 5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole

5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole (PubChem CID 171619705) has the molecular formula C22H21F4NO and a molecular weight of 391.41 g/mol. Its IUPAC name is 5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole.

Molecular Properties

Compound Name5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole
PubChem CID171619705
Molecular FormulaC22H21F4NO
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole
SMILESCCC(F)c1cc(F)cc(F)c1Cc1ccc(C)c2c1CC1(F)N=C(C)OC21
InChIInChI=1S/C22H21F4NO/c1-4-18(24)16-8-14(23)9-19(25)15(16)7-13-6-5-11(2)20-17(13)10-22(26)21(20)28-12(3)27-22/h5-6,8-9,18,21H,4,7,10H2,1-3H3
InChIKeyOIYLZFBXNVKIMY-UHFFFAOYSA-N
XLogP6.00
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-[[2,4-Difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole;1,1,1-trifluoroethane
CID 171619704
[4-(6,8-Difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate;1,1,1-trifluoroethane
CID 171619835
(3aS,8bR)-2-(2-fluorophenyl)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole
CID 10636535
(3aR,8bS)-2-(2-fluorophenyl)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazole
CID 10755266
[4-(6,8-Difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate
CID 171619836

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole?
The IUPAC name of 5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole (CID 171619705) is 5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole.
What is the SMILES notation for 5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole?
The canonical SMILES for 5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole is CCC(F)c1cc(F)cc(F)c1Cc1ccc(C)c2c1CC1(F)N=C(C)OC21.
What is the InChIKey of 5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole?
The InChIKey is OIYLZFBXNVKIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO/c1-4-18(24)16-8-14(23)9-19(25)15(16)7-13-6-5-11(2)20-17(13)10-22(26)21(20)28-12(3)27-22/h5-6,8-9,18,21H,4,7,10H2,1-3H3.
What are the key properties of 5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole?
5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole has a molecular weight of 391.41 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-difluoro-6-(1-fluoropropyl)phenyl]methyl]-3a-fluoro-2,8-dimethyl-4,8b-dihydroindeno[2,1-d][1,3]oxazole is sourced from PubChem (CID 171619705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).