[4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate

C22H19F4NO — CID 171619836

IUPAC[4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate
SMILES[H]/N=C(\C)OC1c2c(C)ccc(C3=CCCc4cc(F)cc(F)c43)c2CC1(F)F
InChIInChI=1S/C22H19F4NO/c1-11-6-7-15(17-10-22(25,26)21(19(11)17)28-12(2)27)16-5-3-4-13-8-14(23)9-18(24)20(13)16/h5-9,21,27H,3-4,10H2,1-2H3/b27-12+
InChIKeyIGXUWVOVVZOMDZ-KKMKTNMSSA-N
MW389.39 g/mol
LogP5.90
Rot. Bonds2

About [4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate

[4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate (PubChem CID 171619836) has the molecular formula C22H19F4NO and a molecular weight of 389.39 g/mol. Its IUPAC name is [4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate.

Molecular Properties

Compound Name[4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate
PubChem CID171619836
Molecular FormulaC22H19F4NO
Molecular Weight389.39 g/mol
Exact Mass389.14
IUPAC Name[4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate
SMILES[H]/N=C(\C)OC1c2c(C)ccc(C3=CCCc4cc(F)cc(F)c43)c2CC1(F)F
InChIInChI=1S/C22H19F4NO/c1-11-6-7-15(17-10-22(25,26)21(19(11)17)28-12(2)27)16-5-3-4-13-8-14(23)9-18(24)20(13)16/h5-9,21,27H,3-4,10H2,1-2H3/b27-12+
InChIKeyIGXUWVOVVZOMDZ-KKMKTNMSSA-N
XLogP5.90
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.39
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluoro-3-phenylphenyl)methoxy]-5-methyl-1-propan-2-yl-2,3-dihydro-1H-indene
CID 53718461
5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene
CID 58660354
7-(2,6-difluoro-4-pentylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
CID 58660438
3-(difluoromethyl)-7-(2,6-difluoro-4-propylphenyl)-3,4-dihydro-1H-isochromene
CID 58660445
7-(4-ethyl-2-fluorophenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
CID 58660477
5-fluoro-7-propyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene
CID 58660558
5-fluoro-7-(4-propylphenyl)-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
CID 58660676
(1R)-4-(5-fluoro-2-methylphenyl)-1-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-indene
CID 89727666
(1R)-4-(5-fluoro-2-methylphenyl)-1-methoxy-2,3-dihydro-1H-indene
CID 89728989
5-propyl-2-(1,8,9,9-tetrafluoro-7-methylfluoren-2-yl)-3,4-dihydro-2H-pyran
CID 118359154
5-pentyl-2-(3,4,5,6-tetrafluoro-7-propyl-9H-fluoren-2-yl)-3,4-dihydro-2H-pyran
CID 118359160
3-propyl-6-(1,8,9,9-tetrafluoro-7-pentylfluoren-2-yl)-3,4-dihydro-2H-pyran
CID 118583503

Frequently Asked Questions

What is the IUPAC name of [4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate?
The IUPAC name of [4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate (CID 171619836) is [4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate.
What is the SMILES notation for [4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate?
The canonical SMILES for [4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate is [H]/N=C(\C)OC1c2c(C)ccc(C3=CCCc4cc(F)cc(F)c43)c2CC1(F)F.
What is the InChIKey of [4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate?
The InChIKey is IGXUWVOVVZOMDZ-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H19F4NO/c1-11-6-7-15(17-10-22(25,26)21(19(11)17)28-12(2)27)16-5-3-4-13-8-14(23)9-18(24)20(13)16/h5-9,21,27H,3-4,10H2,1-2H3/b27-12+.
What are the key properties of [4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate?
[4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate has a molecular weight of 389.39 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,8-difluoro-3,4-dihydronaphthalen-1-yl)-2,2-difluoro-7-methyl-1,3-dihydroinden-1-yl] ethanimidate is sourced from PubChem (CID 171619836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).