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

C28H31F17O4 — CID 91147018

IUPAC[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
SMILESCCC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H22F12O4.C10H9F5/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12/h8-10,32-33H,4-7H2,1-3H3;4H,3H2,1-2H3
InChIKeyIJZLWQKUKDQOTJ-UHFFFAOYSA-N
MW754.52 g/mol
LogP9.36
Rot. Bonds7

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

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene (PubChem CID 91147018) has the molecular formula C28H31F17O4 and a molecular weight of 754.52 g/mol. Its IUPAC name is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
PubChem CID91147018
Molecular FormulaC28H31F17O4
Molecular Weight754.52 g/mol
Exact Mass754.20
IUPAC Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
SMILESCCC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H22F12O4.C10H9F5/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12/h8-10,32-33H,4-7H2,1-3H3;4H,3H2,1-2H3
InChIKeyIJZLWQKUKDQOTJ-UHFFFAOYSA-N
XLogP9.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.52
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene (CID 91147018) is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene is CCC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1.CCC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene?
The InChIKey is IJZLWQKUKDQOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O4.C10H9F5/c1-4-12(2,3)11(31)34-10-6-8(13(32,15(19,20)21)16(22,23)24)5-9(7-10)14(33,17(25,26)27)18(28,29)30;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12/h8-10,32-33H,4-7H2,1-3H3;4H,3H2,1-2H3.
What are the key properties of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene?
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene has a molecular weight of 754.52 g/mol, XLogP of 9.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 91147018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).