1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate

C28H31F17O3 — CID 91445240

IUPAC1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H22F12O3.C10H9F5/c1-4-12(2,3)11(31)33-14(17(25,26)27,18(28,29)30)10-7-5-9(6-8-10)13(32,15(19,20)21)16(22,23)24;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12/h9-10,32H,4-8H2,1-3H3;4H,3H2,1-2H3
InChIKeyYXGFUWNIKGIBKA-UHFFFAOYSA-N
MW738.52 g/mol
LogP10.39
Rot. Bonds7

About 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate

1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate (PubChem CID 91445240) has the molecular formula C28H31F17O3 and a molecular weight of 738.52 g/mol. Its IUPAC name is 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
PubChem CID91445240
Molecular FormulaC28H31F17O3
Molecular Weight738.52 g/mol
Exact Mass738.20
IUPAC Name1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H22F12O3.C10H9F5/c1-4-12(2,3)11(31)33-14(17(25,26)27,18(28,29)30)10-7-5-9(6-8-10)13(32,15(19,20)21)16(22,23)24;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12/h9-10,32H,4-8H2,1-3H3;4H,3H2,1-2H3
InChIKeyYXGFUWNIKGIBKA-UHFFFAOYSA-N
XLogP10.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.52
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;1,2,3,4,5-pentafluoro-6-(2-methylbutan-2-yl)benzene
CID 90895703
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate;methane
CID 161095704
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-fluoro-2-methylbutanoate
CID 59260530
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate
CID 20770008
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate
CID 91330857
1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
CID 13127659
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
CID 20826514
2-[4-(2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
CID 58291384
[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 21041932
2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23528221
1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;bis((4-tert-butylcyclohexyl) 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;bis([3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate);(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2-methylbutanoate
CID 158846310
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58925469

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate (CID 91445240) is 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.CCC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is YXGFUWNIKGIBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O3.C10H9F5/c1-4-12(2,3)11(31)33-14(17(25,26)27,18(28,29)30)10-7-5-9(6-8-10)13(32,15(19,20)21)16(22,23)24;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12/h9-10,32H,4-8H2,1-3H3;4H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate?
1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 738.52 g/mol, XLogP of 10.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91445240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).