3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene

C29H43F3O2 — CID 134190957

IUPAC3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene
SMILESCCCCCCCCOc1ccc2c(c1F)C(F)(F)OC(CCC1CCC(CCCC)CC1)=C2
InChIInChI=1S/C29H43F3O2/c1-3-5-7-8-9-10-20-33-26-19-17-24-21-25(34-29(31,32)27(24)28(26)30)18-16-23-14-12-22(13-15-23)11-6-4-2/h17,19,21-23H,3-16,18,20H2,1-2H3
InChIKeyGHKPFXXGAICPIY-UHFFFAOYSA-N
MW480.66 g/mol
LogP9.76
Rot. Bonds14

About 3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene

3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene (PubChem CID 134190957) has the molecular formula C29H43F3O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene.

Molecular Properties

Compound Name3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene
PubChem CID134190957
Molecular FormulaC29H43F3O2
Molecular Weight480.66 g/mol
Exact Mass480.32
IUPAC Name3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene
SMILESCCCCCCCCOc1ccc2c(c1F)C(F)(F)OC(CCC1CCC(CCCC)CC1)=C2
InChIInChI=1S/C29H43F3O2/c1-3-5-7-8-9-10-20-33-26-19-17-24-21-25(34-29(31,32)27(24)28(26)30)18-16-23-14-12-22(13-15-23)11-6-4-2/h17,19,21-23H,3-16,18,20H2,1-2H3
InChIKeyGHKPFXXGAICPIY-UHFFFAOYSA-N
XLogP9.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-but-3-enoxy-3-decyl-1,1,8-trifluoroisochromene
CID 134190689
1,1,8-trifluoro-3-methyl-7-[2-(4-undecoxycyclohexyl)ethyl]isochromene
CID 134190958
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778706
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene?
The IUPAC name of 3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene (CID 134190957) is 3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene.
What is the SMILES notation for 3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene?
The canonical SMILES for 3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene is CCCCCCCCOc1ccc2c(c1F)C(F)(F)OC(CCC1CCC(CCCC)CC1)=C2.
What is the InChIKey of 3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene?
The InChIKey is GHKPFXXGAICPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F3O2/c1-3-5-7-8-9-10-20-33-26-19-17-24-21-25(34-29(31,32)27(24)28(26)30)18-16-23-14-12-22(13-15-23)11-6-4-2/h17,19,21-23H,3-16,18,20H2,1-2H3.
What are the key properties of 3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene?
3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene has a molecular weight of 480.66 g/mol, XLogP of 9.76, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butylcyclohexyl)ethyl]-1,1,8-trifluoro-7-octoxyisochromene is sourced from PubChem (CID 134190957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).