[1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C35H48F12O6 — CID 90998958

IUPAC[1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)OC(C3CCCC3)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C19H26F6O3.C16H22F6O3/c1-9-10(2)13-7-12(9)8-14(13)16(26)28-15(11-5-3-4-6-11)17(27,18(20,21)22)19(23,24)25;1-7-8(2)10-5-9(7)6-11(10)12(23)25-13(3,4)14(24,15(17,18)19)16(20,21)22/h9-15,27H,3-8H2,1-2H3;7-11,24H,5-6H2,1-4H3
InChIKeyCUPKIGNRDPPPCB-UHFFFAOYSA-N
MW792.74 g/mol
LogP8.96
Rot. Bonds7

About [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90998958) has the molecular formula C35H48F12O6 and a molecular weight of 792.74 g/mol. Its IUPAC name is [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90998958
Molecular FormulaC35H48F12O6
Molecular Weight792.74 g/mol
Exact Mass792.33
IUPAC Name[1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)OC(C3CCCC3)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C19H26F6O3.C16H22F6O3/c1-9-10(2)13-7-12(9)8-14(13)16(26)28-15(11-5-3-4-6-11)17(27,18(20,21)22)19(23,24)25;1-7-8(2)10-5-9(7)6-11(10)12(23)25-13(3,4)14(24,15(17,18)19)16(20,21)22/h9-15,27H,3-8H2,1-2H3;7-11,24H,5-6H2,1-4H3
InChIKeyCUPKIGNRDPPPCB-UHFFFAOYSA-N
XLogP8.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.74
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
2-(2-oxooxolan-3-yl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59045947
methane;2-(4-methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 158545262
tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23520742
[1-(2-cyclohexylpropan-2-yloxy)-2-methyl-1-oxopropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[1-oxo-1-(1-propan-2-ylcyclopentyl)oxypropan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 161395901
[1-cyclohexyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)-2-methyliodanuidylpropanoate
CID 163877268
dipropan-2-yl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-dicarboxylate
CID 142713572
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;9,10-dimethyl-4-oxatricyclo[6.2.1.02,7]undecan-5-one
CID 159988507
2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 89254742
2,2,3,3,6,6,7,7,10,10,10-undecafluorodecyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 88981350

Frequently Asked Questions

What is the IUPAC name of [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 90998958) is [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CC1C2CC(C(=O)OC(C3CCCC3)C(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CUPKIGNRDPPPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F6O3.C16H22F6O3/c1-9-10(2)13-7-12(9)8-14(13)16(26)28-15(11-5-3-4-6-11)17(27,18(20,21)22)19(23,24)25;1-7-8(2)10-5-9(7)6-11(10)12(23)25-13(3,4)14(24,15(17,18)19)16(20,21)22/h9-15,27H,3-8H2,1-2H3;7-11,24H,5-6H2,1-4H3.
What are the key properties of [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 792.74 g/mol, XLogP of 8.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopentyl-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90998958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).