2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane

C24H40F6O — CID 21301218

IUPAC2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane
SMILESCCCCCCCCCCCOC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H40F6O/c1-4-5-6-7-8-9-10-11-12-13-31-22(23(25,26)27,24(28,29)30)16-20-14-19-15-21(20)18(3)17(19)2/h17-21H,4-16H2,1-3H3
InChIKeyFYRCTLYDZDVZAE-UHFFFAOYSA-N
MW458.57 g/mol
LogP8.72
Rot. Bonds13

About 2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane

2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane (PubChem CID 21301218) has the molecular formula C24H40F6O and a molecular weight of 458.57 g/mol. Its IUPAC name is 2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane
PubChem CID21301218
Molecular FormulaC24H40F6O
Molecular Weight458.57 g/mol
Exact Mass458.30
IUPAC Name2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane
SMILESCCCCCCCCCCCOC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H40F6O/c1-4-5-6-7-8-9-10-11-12-13-31-22(23(25,26)27,24(28,29)30)16-20-14-19-15-21(20)18(3)17(19)2/h17-21H,4-16H2,1-3H3
InChIKeyFYRCTLYDZDVZAE-UHFFFAOYSA-N
XLogP8.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Iodo-3-methyl-5-[3,3,3-trifluoro-2-propan-2-yloxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 129145407
5-[1,1,1,3,3,3-Hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743880
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20743942
2,5,6-Trimethyl-2-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20756283
2,3-Dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20771576
3,5-Diethyl-8-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]tricyclo[5.2.1.02,6]decane
CID 20771594
2,3-Dimethyl-5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 20771651
2,2,3-Trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
CID 20781749
2,2,3-Trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-(methoxymethoxy)-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
CID 20781751
2-[3-(Ethoxymethoxy)-4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2,3,3-trifluoro-5,6-dimethylbicyclo[2.2.1]heptane
CID 20781752
5-[2-Ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 20781757
1-(1,1,1,3,3,3-Hexafluoro-2-propoxypropan-2-yl)-2,3-dimethyl-6-[3,3,3-trifluoro-2-propoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
CID 21053313

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane (CID 21301218) is 2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane is CCCCCCCCCCCOC(CC1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane?
The InChIKey is FYRCTLYDZDVZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F6O/c1-4-5-6-7-8-9-10-11-12-13-31-22(23(25,26)27,24(28,29)30)16-20-14-19-15-21(20)18(3)17(19)2/h17-21H,4-16H2,1-3H3.
What are the key properties of 2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane?
2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane has a molecular weight of 458.57 g/mol, XLogP of 8.72, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[3,3,3-trifluoro-2-(trifluoromethyl)-2-undecoxypropyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 21301218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).