3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene

C20H17F3O2 — CID 142287095

IUPAC3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene
SMILESCC1=C(C)c2ccc(Oc3cc(C)cc(F)c3)c3c2C(O1)C(F)(F)C3
InChIInChI=1S/C20H17F3O2/c1-10-6-13(21)8-14(7-10)25-17-5-4-15-11(2)12(3)24-19-18(15)16(17)9-20(19,22)23/h4-8,19H,9H2,1-3H3
InChIKeyYNGKPWPEWHPWFR-UHFFFAOYSA-N
MW346.35 g/mol
LogP5.94
Rot. Bonds2

About 3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene

3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene (PubChem CID 142287095) has the molecular formula C20H17F3O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene.

Molecular Properties

Compound Name3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene
PubChem CID142287095
Molecular FormulaC20H17F3O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene
SMILESCC1=C(C)c2ccc(Oc3cc(C)cc(F)c3)c3c2C(O1)C(F)(F)C3
InChIInChI=1S/C20H17F3O2/c1-10-6-13(21)8-14(7-10)25-17-5-4-15-11(2)12(3)24-19-18(15)16(17)9-20(19,22)23/h4-8,19H,9H2,1-3H3
InChIKeyYNGKPWPEWHPWFR-UHFFFAOYSA-N
XLogP5.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.35
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene with MolForge

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Related Compounds

(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 130289670
2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine
CID 123572611
3-[[2,2-difluoro-1-hydroxy-7-(1,2-thiazol-5-yl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254723
7-(3,5-difluorophenoxy)-2-fluoro-3-hydroxy-N,2-dimethyl-1,3-dihydroindene-4-sulfonamide
CID 123973481
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
CID 123735158
(1S)-4-(3-chloro-5-fluorophenoxy)-7-methyl-2,3-dihydro-1H-inden-1-ol
CID 126738390
4-[(5-bromo-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfanyl-1,3-dihydroinden-1-ol
CID 138637741
3-[[2,2-difluoro-1-hydroxy-7-[1-(hydroxymethyl)cyclopropyl]-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254675
3-[[2,2-difluoro-1-hydroxy-7-(2-hydroxyethylsulfanyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138637658
(7S)-6,6-difluoro-4-(3-fluoro-5-isocyanophenoxy)-7-methyl-1-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyridine
CID 160684625

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene?
The IUPAC name of 3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene (CID 142287095) is 3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene.
What is the SMILES notation for 3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene?
The canonical SMILES for 3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene is CC1=C(C)c2ccc(Oc3cc(C)cc(F)c3)c3c2C(O1)C(F)(F)C3.
What is the InChIKey of 3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene?
The InChIKey is YNGKPWPEWHPWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O2/c1-10-6-13(21)8-14(7-10)25-17-5-4-15-11(2)12(3)24-19-18(15)16(17)9-20(19,22)23/h4-8,19H,9H2,1-3H3.
What are the key properties of 3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene?
3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene has a molecular weight of 346.35 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-11-(3-fluoro-5-methylphenoxy)-6,7-dimethyl-5-oxatricyclo[6.3.1.04,12]dodeca-1(11),6,8(12),9-tetraene is sourced from PubChem (CID 142287095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).