[(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate

C17H23F7O4 — CID 149025954

IUPAC[(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
SMILESCC1CC1(CC(C)(C)C)C(=O)OC(C)[C@@](F)(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H23F7O4/c1-9-6-14(9,7-13(3,4)5)11(25)28-10(2)16(21,17(22,23)24)12(26)27-8-15(18,19)20/h9-10H,6-8H2,1-5H3/t9?,10?,14?,16-/m1/s1
InChIKeyQEKGJVMDVNODJE-HGDPKYQQSA-N
MW424.35 g/mol
LogP4.76
Rot. Bonds6

About [(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate

[(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate (PubChem CID 149025954) has the molecular formula C17H23F7O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is [(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
PubChem CID149025954
Molecular FormulaC17H23F7O4
Molecular Weight424.35 g/mol
Exact Mass424.15
IUPAC Name[(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
SMILESCC1CC1(CC(C)(C)C)C(=O)OC(C)[C@@](F)(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H23F7O4/c1-9-6-14(9,7-13(3,4)5)11(25)28-10(2)16(21,17(22,23)24)12(26)27-8-15(18,19)20/h9-10H,6-8H2,1-5H3/t9?,10?,14?,16-/m1/s1
InChIKeyQEKGJVMDVNODJE-HGDPKYQQSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

2-(ethenylamino)ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
CID 142297629
2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
CID 139964431
2,2,2-trifluoroethyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123435278
2-hydroxybutyl 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 67761182
[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 59611868
2-(1-tricyclo[4.3.1.13,8]undecanyl)propan-2-yl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
CID 123554723
[(2S)-2,3-dimethyl-1-oxo-1-(2,2,2-trifluoroethoxy)butan-2-yl]azanium chloride
CID 110192843
2,2,2-trifluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 23594538
N-(2-aminoethyl)-1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxamide
CID 71197807
2,2,2-trifluoroethyl 2-(aziridin-2-yl)propanoate
CID 162555497
2,2,2-trifluoroethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate
CID 59741576
2-[2-(methoxysulfonylmethyl)pentoxy]ethyl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
CID 170114832

Frequently Asked Questions

What is the IUPAC name of [(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of [(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate (CID 149025954) is [(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate is CC1CC1(CC(C)(C)C)C(=O)OC(C)[C@@](F)(C(=O)OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of [(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
The InChIKey is QEKGJVMDVNODJE-HGDPKYQQSA-N. The full InChI is InChI=1S/C17H23F7O4/c1-9-6-14(9,7-13(3,4)5)11(25)28-10(2)16(21,17(22,23)24)12(26)27-8-15(18,19)20/h9-10H,6-8H2,1-5H3/t9?,10?,14?,16-/m1/s1.
What are the key properties of [(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate?
[(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate has a molecular weight of 424.35 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,4,4,4-tetrafluoro-3-(2,2,2-trifluoroethoxycarbonyl)butan-2-yl] 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 149025954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).