7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene

C24H25F5O — CID 58660666

IUPAC7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESCCC1CCC(c2ccc(-c3cc(F)c4c(c3)COC(C(F)(F)F)C4)c(F)c2)CC1
InChIInChI=1S/C24H25F5O/c1-2-14-3-5-15(6-4-14)16-7-8-19(21(25)10-16)17-9-18-13-30-23(24(27,28)29)12-20(18)22(26)11-17/h7-11,14-15,23H,2-6,12-13H2,1H3
InChIKeyZEJQFTZLOOYLNB-UHFFFAOYSA-N
MW424.45 g/mol
LogP7.32
Rot. Bonds3

About 7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene

7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene (PubChem CID 58660666) has the molecular formula C24H25F5O and a molecular weight of 424.45 g/mol. Its IUPAC name is 7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
PubChem CID58660666
Molecular FormulaC24H25F5O
Molecular Weight424.45 g/mol
Exact Mass424.18
IUPAC Name7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESCCC1CCC(c2ccc(-c3cc(F)c4c(c3)COC(C(F)(F)F)C4)c(F)c2)CC1
InChIInChI=1S/C24H25F5O/c1-2-14-3-5-15(6-4-14)16-7-8-19(21(25)10-16)17-9-18-13-30-23(24(27,28)29)12-20(18)22(26)11-17/h7-11,14-15,23H,2-6,12-13H2,1H3
InChIKeyZEJQFTZLOOYLNB-UHFFFAOYSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene with MolForge

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Related Compounds

5-[4-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 88998813
7-(4-ethenyl-2-fluorophenyl)-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene
CID 58660442
5-fluoro-3-(2-fluoroethyl)-7-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-3,4-dihydro-1H-isochromene
CID 58660412
2-[3,5-difluoro-4-(1,1,1-trifluoropropan-2-yl)phenyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
CID 89134784
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
1-[4-(4-ethylcyclohexyl)phenyl]-2,4-difluorobenzene
CID 67806520
7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-4H-chromen-3-one
CID 58660536
1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293858
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939
1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 19702520
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of 7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene (CID 58660666) is 7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene is CCC1CCC(c2ccc(-c3cc(F)c4c(c3)COC(C(F)(F)F)C4)c(F)c2)CC1.
What is the InChIKey of 7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is ZEJQFTZLOOYLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5O/c1-2-14-3-5-15(6-4-14)16-7-8-19(21(25)10-16)17-9-18-13-30-23(24(27,28)29)12-20(18)22(26)11-17/h7-11,14-15,23H,2-6,12-13H2,1H3.
What are the key properties of 7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 424.45 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-5-fluoro-3-(trifluoromethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 58660666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).