5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene

C24H27F3O — CID 58660412

IUPAC5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene
SMILESCC1CCC(c2ccc(-c3cc(F)c4c(c3)COC(CCF)C4)c(F)c2)CC1
InChIInChI=1S/C24H27F3O/c1-15-2-4-16(5-3-15)17-6-7-21(23(26)11-17)18-10-19-14-28-20(8-9-25)13-22(19)24(27)12-18/h6-7,10-12,15-16,20H,2-5,8-9,13-14H2,1H3
InChIKeyXUPVNWBFUQOKRF-UHFFFAOYSA-N
MW388.47 g/mol
LogP6.73
Rot. Bonds4

About 5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene

5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene (PubChem CID 58660412) has the molecular formula C24H27F3O and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene
PubChem CID58660412
Molecular FormulaC24H27F3O
Molecular Weight388.47 g/mol
Exact Mass388.20
IUPAC Name5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene
SMILESCC1CCC(c2ccc(-c3cc(F)c4c(c3)COC(CCF)C4)c(F)c2)CC1
InChIInChI=1S/C24H27F3O/c1-15-2-4-16(5-3-15)17-6-7-21(23(26)11-17)18-10-19-14-28-20(8-9-25)13-22(19)24(27)12-18/h6-7,10-12,15-16,20H,2-5,8-9,13-14H2,1H3
InChIKeyXUPVNWBFUQOKRF-UHFFFAOYSA-N
XLogP6.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene with MolForge

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Related Compounds

3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene
CID 58660670
8-fluoro-2-(2-fluoroethyl)-6-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-2H-chromene
CID 58660633
7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
CID 58660666
2-chloro-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;molecular hydrogen
CID 157087004
2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]aniline
CID 142540997
1,2-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;methane;molecular hydrogen
CID 159316188
2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 21265179
2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 162555866
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexan-1-ol
CID 141391242
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383566

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene?
The IUPAC name of 5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene (CID 58660412) is 5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene?
The canonical SMILES for 5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene is CC1CCC(c2ccc(-c3cc(F)c4c(c3)COC(CCF)C4)c(F)c2)CC1.
What is the InChIKey of 5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene?
The InChIKey is XUPVNWBFUQOKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O/c1-15-2-4-16(5-3-15)17-6-7-21(23(26)11-17)18-10-19-14-28-20(8-9-25)13-22(19)24(27)12-18/h6-7,10-12,15-16,20H,2-5,8-9,13-14H2,1H3.
What are the key properties of 5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene?
5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene has a molecular weight of 388.47 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 58660412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).