[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C17H18F12O2 — CID 59203933

IUPAC[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C2
InChIInChI=1S/C17H18F12O2/c1-7-8(2)10-5-9(7)6-12(10,14(18,19)20)11(30)31-4-3-13(15(21,22)23,16(24,25)26)17(27,28)29/h7-10H,3-6H2,1-2H3
InChIKeyGMLWUNLSWUCWKR-UHFFFAOYSA-N
MW482.31 g/mol
LogP6.45
Rot. Bonds4

About [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59203933) has the molecular formula C17H18F12O2 and a molecular weight of 482.31 g/mol. Its IUPAC name is [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59203933
Molecular FormulaC17H18F12O2
Molecular Weight482.31 g/mol
Exact Mass482.11
IUPAC Name[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C2
InChIInChI=1S/C17H18F12O2/c1-7-8(2)10-5-9(7)6-12(10,14(18,19)20)11(30)31-4-3-13(15(21,22)23,16(24,25)26)17(27,28)29/h7-10H,3-6H2,1-2H3
InChIKeyGMLWUNLSWUCWKR-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

1-[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]-2-(3-hydroxy-1-adamantyl)-2-methylpropan-1-one
CID 21063584
tert-butyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91197110
1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59203947
1,1,1-trifluoro-3-(2-fluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-methylpropan-2-ol
CID 58051828
2-O'-(3-dimethylsilylpropyl) 2-O-propyl 5,6-dimethylbicyclo[2.2.1]heptane-2,2-dicarboxylate
CID 173378295
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 4-ethyl-2,3,6-trimethylbicyclo[3.2.1]octane-6-carboxylate
CID 118227725
cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate
CID 166561105
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
carbon dioxide;methyl 2-amino-5-methylbicyclo[2.1.1]hexane-2-carboxylate
CID 158127472
2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 139964431
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;butane;3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2,3-dimethyl-5-(trifluoromethyl)bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;2,2,4,5-tetramethyl-1,3-dioxolane;2,2,2-trifluoroethyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoro-2-methylbutane;1,1,1-trifluoropropan-2-yl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 159871355

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 59203933) is [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C2.
What is the InChIKey of [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GMLWUNLSWUCWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F12O2/c1-7-8(2)10-5-9(7)6-12(10,14(18,19)20)11(30)31-4-3-13(15(21,22)23,16(24,25)26)17(27,28)29/h7-10H,3-6H2,1-2H3.
What are the key properties of [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 482.31 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59203933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).