5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline

C26H21F4NO — CID 10812960

IUPAC5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILESCC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)c(C(F)(F)F)c1)Oc1ccccc1-3
InChIInChI=1S/C26H21F4NO/c1-14-13-25(2,3)31-20-11-9-17-16-6-4-5-7-21(16)32-24(23(17)22(14)20)15-8-10-19(27)18(12-15)26(28,29)30/h4-13,24,31H,1-3H3
InChIKeyBMIDVCHQTQWMNU-UHFFFAOYSA-N
MW439.45 g/mol
LogP7.60
Rot. Bonds1

About 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline

5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline (PubChem CID 10812960) has the molecular formula C26H21F4NO and a molecular weight of 439.45 g/mol. Its IUPAC name is 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline.

Molecular Properties

Compound Name5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
PubChem CID10812960
Molecular FormulaC26H21F4NO
Molecular Weight439.45 g/mol
Exact Mass439.16
IUPAC Name5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILESCC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)c(C(F)(F)F)c1)Oc1ccccc1-3
InChIInChI=1S/C26H21F4NO/c1-14-13-25(2,3)31-20-11-9-17-16-6-4-5-7-21(16)32-24(23(17)22(14)20)15-8-10-19(27)18(12-15)26(28,29)30/h4-13,24,31H,1-3H3
InChIKeyBMIDVCHQTQWMNU-UHFFFAOYSA-N
XLogP7.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline?
The IUPAC name of 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline (CID 10812960) is 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline.
What is the SMILES notation for 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline?
The canonical SMILES for 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline is CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(F)c(C(F)(F)F)c1)Oc1ccccc1-3.
What is the InChIKey of 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline?
The InChIKey is BMIDVCHQTQWMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4NO/c1-14-13-25(2,3)31-20-11-9-17-16-6-4-5-7-21(16)32-24(23(17)22(14)20)15-8-10-19(27)18(12-15)26(28,29)30/h4-13,24,31H,1-3H3.
What are the key properties of 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline?
5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline has a molecular weight of 439.45 g/mol, XLogP of 7.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline is sourced from PubChem (CID 10812960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).