7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane

C24H26F12O2 — CID 21053329

IUPAC7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCC#CCOC(CC1CC2C(C)C(C)C1C2C(OCC#CC)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H26F12O2/c1-5-7-9-37-19(21(25,26)27,22(28,29)30)12-15-11-16-13(3)14(4)17(15)18(16)20(23(31,32)33,24(34,35)36)38-10-8-6-2/h13-18H,9-12H2,1-4H3
InChIKeyBQYCIPFOCSYEDH-UHFFFAOYSA-N
MW574.45 g/mol
LogP7.34
Rot. Bonds7

About 7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane

7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane (PubChem CID 21053329) has the molecular formula C24H26F12O2 and a molecular weight of 574.45 g/mol. Its IUPAC name is 7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
PubChem CID21053329
Molecular FormulaC24H26F12O2
Molecular Weight574.45 g/mol
Exact Mass574.17
IUPAC Name7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCC#CCOC(CC1CC2C(C)C(C)C1C2C(OCC#CC)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H26F12O2/c1-5-7-9-37-19(21(25,26)27,22(28,29)30)12-15-11-16-13(3)14(4)17(15)18(16)20(23(31,32)33,24(34,35)36)38-10-8-6-2/h13-18H,9-12H2,1-4H3
InChIKeyBQYCIPFOCSYEDH-UHFFFAOYSA-N
XLogP7.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.45
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane with MolForge

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Related Compounds

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
10,11-Dimethyl-4,6-dipropoxy-4,6-bis(trifluoromethyl)tricyclo[7.2.1.02,8]dodecane
CID 21053333

Frequently Asked Questions

What is the IUPAC name of 7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane (CID 21053329) is 7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane is CC#CCOC(CC1CC2C(C)C(C)C1C2C(OCC#CC)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
The InChIKey is BQYCIPFOCSYEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F12O2/c1-5-7-9-37-19(21(25,26)27,22(28,29)30)12-15-11-16-13(3)14(4)17(15)18(16)20(23(31,32)33,24(34,35)36)38-10-8-6-2/h13-18H,9-12H2,1-4H3.
What are the key properties of 7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane has a molecular weight of 574.45 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-but-2-ynoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-[2-but-2-ynoxy-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 21053329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).