1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen

C48H80F4O2 — CID 161445027

IUPAC1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
SMILESCCCCC1CCC(C2CCC(c3ccc(OCC)c(F)c3F)CC2)CC1.CCCOc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C24H36F2O.4H2/c1-3-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(27-16-4-2)24(26)23(21)25;1-3-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-16-22(27-4-2)24(26)23(21)25;;;;/h14-15,17-20H,3-13,16H2,1-2H3;15-20H,3-14H2,1-2H3;4*1H
InChIKeyVZTYBAWCVWSOES-UHFFFAOYSA-N
MW765.16 g/mol
LogP16.25
Rot. Bonds14

About 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen

1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen (PubChem CID 161445027) has the molecular formula C48H80F4O2 and a molecular weight of 765.16 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
PubChem CID161445027
Molecular FormulaC48H80F4O2
Molecular Weight765.16 g/mol
Exact Mass764.61
IUPAC Name1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
SMILESCCCCC1CCC(C2CCC(c3ccc(OCC)c(F)c3F)CC2)CC1.CCCOc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C24H36F2O.4H2/c1-3-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(27-16-4-2)24(26)23(21)25;1-3-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-16-22(27-4-2)24(26)23(21)25;;;;/h14-15,17-20H,3-13,16H2,1-2H3;15-20H,3-14H2,1-2H3;4*1H
InChIKeyVZTYBAWCVWSOES-UHFFFAOYSA-N
XLogP16.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.16
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen with MolForge

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Related Compounds

2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexyl]-2,3-difluorobenzene;1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-butoxy-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorobenzene;2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-ethoxy-4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorobenzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-pentoxybenzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-propoxybenzene
CID 162258133
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen?
The IUPAC name of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen (CID 161445027) is 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen is CCCCC1CCC(C2CCC(c3ccc(OCC)c(F)c3F)CC2)CC1.CCCOc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen?
The InChIKey is VZTYBAWCVWSOES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H36F2O.4H2/c1-3-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-15-22(27-16-4-2)24(26)23(21)25;1-3-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-16-22(27-4-2)24(26)23(21)25;;;;/h14-15,17-20H,3-13,16H2,1-2H3;15-20H,3-14H2,1-2H3;4*1H.
What are the key properties of 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen?
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen has a molecular weight of 765.16 g/mol, XLogP of 16.25, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen is sourced from PubChem (CID 161445027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).