3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane]

C22H22F3NO — CID 175399741

IUPAC3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane]
SMILESCC1(CC(F)(F)F)N=C(c2ccccc2)c2ccccc2C12CCOCC2
InChIInChI=1S/C22H22F3NO/c1-20(15-22(23,24)25)21(11-13-27-14-12-21)18-10-6-5-9-17(18)19(26-20)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyIZJHGDQLNLAREQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP5.30
Rot. Bonds2

About 3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane]

3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane] (PubChem CID 175399741) has the molecular formula C22H22F3NO and a molecular weight of 373.42 g/mol. Its IUPAC name is 3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane].

Molecular Properties

Compound Name3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane]
PubChem CID175399741
Molecular FormulaC22H22F3NO
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane]
SMILESCC1(CC(F)(F)F)N=C(c2ccccc2)c2ccccc2C12CCOCC2
InChIInChI=1S/C22H22F3NO/c1-20(15-22(23,24)25)21(11-13-27-14-12-21)18-10-6-5-9-17(18)19(26-20)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyIZJHGDQLNLAREQ-UHFFFAOYSA-N
XLogP5.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane]?
The IUPAC name of 3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane] (CID 175399741) is 3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane].
What is the SMILES notation for 3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane]?
The canonical SMILES for 3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane] is CC1(CC(F)(F)F)N=C(c2ccccc2)c2ccccc2C12CCOCC2.
What is the InChIKey of 3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane]?
The InChIKey is IZJHGDQLNLAREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO/c1-20(15-22(23,24)25)21(11-13-27-14-12-21)18-10-6-5-9-17(18)19(26-20)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3.
What are the key properties of 3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane]?
3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane] has a molecular weight of 373.42 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane] is sourced from PubChem (CID 175399741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).