1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol

C25H40F6O2 — CID 58205902

IUPAC1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol
SMILESCC1CC(CCC(C)(OC(C)(C)CC(C)(O)C(F)(F)F)C(F)(F)F)C2C3CC(C(C)C3C)C12
InChIInChI=1S/C25H40F6O2/c1-13-10-16(20-18-11-17(19(13)20)14(2)15(18)3)8-9-23(7,25(29,30)31)33-21(4,5)12-22(6,32)24(26,27)28/h13-20,32H,8-12H2,1-7H3
InChIKeyVFMNFWOESDMCMK-UHFFFAOYSA-N
MW486.58 g/mol
LogP7.40
Rot. Bonds7

About 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol

1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol (PubChem CID 58205902) has the molecular formula C25H40F6O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol
PubChem CID58205902
Molecular FormulaC25H40F6O2
Molecular Weight486.58 g/mol
Exact Mass486.29
IUPAC Name1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol
SMILESCC1CC(CCC(C)(OC(C)(C)CC(C)(O)C(F)(F)F)C(F)(F)F)C2C3CC(C(C)C3C)C12
InChIInChI=1S/C25H40F6O2/c1-13-10-16(20-18-11-17(19(13)20)14(2)15(18)3)8-9-23(7,25(29,30)31)33-21(4,5)12-22(6,32)24(26,27)28/h13-20,32H,8-12H2,1-7H3
InChIKeyVFMNFWOESDMCMK-UHFFFAOYSA-N
XLogP7.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol (CID 58205902) is 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol is CC1CC(CCC(C)(OC(C)(C)CC(C)(O)C(F)(F)F)C(F)(F)F)C2C3CC(C(C)C3C)C12.
What is the InChIKey of 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol?
The InChIKey is VFMNFWOESDMCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F6O2/c1-13-10-16(20-18-11-17(19(13)20)14(2)15(18)3)8-9-23(7,25(29,30)31)33-21(4,5)12-22(6,32)24(26,27)28/h13-20,32H,8-12H2,1-7H3.
What are the key properties of 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol?
1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol has a molecular weight of 486.58 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2,4-dimethyl-4-[1,1,1-trifluoro-2-methyl-4-(5,8,9-trimethyl-3-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxypentan-2-ol is sourced from PubChem (CID 58205902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).