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

C29H34F16O4 — CID 91235129

IUPAC[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene
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(C)c(F)c(F)c1F
InChIInChI=1S/C18H22F12O4.C11H12F4/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;1-4-5(2)7-8(12)6(3)9(13)11(15)10(7)14/h8-10,32-33H,4-7H2,1-3H3;5H,4H2,1-3H3
InChIKeyDZUKONLAUDRWFV-UHFFFAOYSA-N
MW750.55 g/mol
LogP9.53
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-2,3,4,6-tetrafluoro-5-methylbenzene

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene (PubChem CID 91235129) has the molecular formula C29H34F16O4 and a molecular weight of 750.55 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-2,3,4,6-tetrafluoro-5-methylbenzene.

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-2,3,4,6-tetrafluoro-5-methylbenzene
PubChem CID91235129
Molecular FormulaC29H34F16O4
Molecular Weight750.55 g/mol
Exact Mass750.22
IUPAC Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene
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(C)c(F)c(F)c1F
InChIInChI=1S/C18H22F12O4.C11H12F4/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;1-4-5(2)7-8(12)6(3)9(13)11(15)10(7)14/h8-10,32-33H,4-7H2,1-3H3;5H,4H2,1-3H3
InChIKeyDZUKONLAUDRWFV-UHFFFAOYSA-N
XLogP9.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.55
LogP ≤ 59.53
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'}

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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-2,3,4,6-tetrafluoro-5-methylbenzene?
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-2,3,4,6-tetrafluoro-5-methylbenzene (CID 91235129) is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene.
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-2,3,4,6-tetrafluoro-5-methylbenzene?
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-2,3,4,6-tetrafluoro-5-methylbenzene 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(C)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-2,3,4,6-tetrafluoro-5-methylbenzene?
The InChIKey is DZUKONLAUDRWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O4.C11H12F4/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;1-4-5(2)7-8(12)6(3)9(13)11(15)10(7)14/h8-10,32-33H,4-7H2,1-3H3;5H,4H2,1-3H3.
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-2,3,4,6-tetrafluoro-5-methylbenzene?
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,6-tetrafluoro-5-methylbenzene has a molecular weight of 750.55 g/mol, XLogP of 9.53, 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-2,3,4,6-tetrafluoro-5-methylbenzene is sourced from PubChem (CID 91235129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).