2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane

C20H35FO — CID 58205766

IUPAC2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane
SMILESCCC1CC(F)(CC)CC(C)(OC2CC3CCC2C3(C)C)C1
InChIInChI=1S/C20H35FO/c1-6-14-11-19(5,13-20(21,7-2)12-14)22-17-10-15-8-9-16(17)18(15,3)4/h14-17H,6-13H2,1-5H3
InChIKeyPWBBJUCLKMRTNX-UHFFFAOYSA-N
MW310.50 g/mol
LogP5.91
Rot. Bonds4

About 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane

2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane (PubChem CID 58205766) has the molecular formula C20H35FO and a molecular weight of 310.50 g/mol. Its IUPAC name is 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane
PubChem CID58205766
Molecular FormulaC20H35FO
Molecular Weight310.50 g/mol
Exact Mass310.27
IUPAC Name2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane
SMILESCCC1CC(F)(CC)CC(C)(OC2CC3CCC2C3(C)C)C1
InChIInChI=1S/C20H35FO/c1-6-14-11-19(5,13-20(21,7-2)12-14)22-17-10-15-8-9-16(17)18(15,3)4/h14-17H,6-13H2,1-5H3
InChIKeyPWBBJUCLKMRTNX-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.50
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Ethoxy-1,3,3-trimethylbicyclo(2.2.1)heptane
CID 106805
Bornylather
CID 22992571
t-Butylisobornyl ether
CID 72770490
2-(3,5-Diethyl-3-fluoro-1-methylcyclohexyl)oxybicyclo[2.2.1]heptane
CID 58205774
2-(3,4-Diethyl-3-fluoro-1-methylcyclopentyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane
CID 58205794
2-(3,4-Diethyl-3-fluoro-1-methylcyclopentyl)oxybicyclo[2.2.1]heptane
CID 58205875
9-(1,1,1-Trifluoro-2-methylbutan-2-yl)oxytricyclo[6.2.1.02,7]undecane
CID 59422972
2-[3-(1,1-Difluoroethyl)-4-ethyl-2,2,4-trifluoro-1-(trifluoromethyl)cyclopentyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane
CID 60034482
2-[3-(1,1-Difluoroethyl)-5-ethyl-2,2,4-trifluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane
CID 60034505
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononoxy)-2,6-dimethyl-3,5-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane
CID 89107823
2,6-Dimethyl-3,5-bis(2-methylbutan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane
CID 89107825
2-[3-(1,1-Difluoroethyl)-5-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclohexyl]oxy-7,7-dimethylbicyclo[2.2.1]heptane
CID 91332914

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane (CID 58205766) is 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane is CCC1CC(F)(CC)CC(C)(OC2CC3CCC2C3(C)C)C1.
What is the InChIKey of 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane?
The InChIKey is PWBBJUCLKMRTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35FO/c1-6-14-11-19(5,13-20(21,7-2)12-14)22-17-10-15-8-9-16(17)18(15,3)4/h14-17H,6-13H2,1-5H3.
What are the key properties of 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane?
2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane has a molecular weight of 310.50 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxy-7,7-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 58205766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).