[3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

C16H20F8O4 — CID 90167721

IUPAC[3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C(O)(CF)C(F)(F)F)CC(C(O)(CF)C(F)(F)F)C1
InChIInChI=1S/C16H20F8O4/c1-8(2)12(25)28-11-4-9(13(26,6-17)15(19,20)21)3-10(5-11)14(27,7-18)16(22,23)24/h9-11,26-27H,1,3-7H2,2H3
InChIKeyDJALUOWNKLFACZ-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.42
Rot. Bonds6

About [3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate

[3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 90167721) has the molecular formula C16H20F8O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is [3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID90167721
Molecular FormulaC16H20F8O4
Molecular Weight428.32 g/mol
Exact Mass428.12
IUPAC Name[3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC(C(O)(CF)C(F)(F)F)CC(C(O)(CF)C(F)(F)F)C1
InChIInChI=1S/C16H20F8O4/c1-8(2)12(25)28-11-4-9(13(26,6-17)15(19,20)21)3-10(5-11)14(27,7-18)16(22,23)24/h9-11,26-27H,1,3-7H2,2H3
InChIKeyDJALUOWNKLFACZ-UHFFFAOYSA-N
XLogP3.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]cyclobutyl] 2-methylprop-2-enoate
CID 129118690
[3-(trifluoromethyl)cyclohexyl] 2-methylprop-2-enoate
CID 141230504
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-methyl-2-methylidenebutanoate
CID 89187951
[3,5-bis[3,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl] 2-methylprop-2-enoate
CID 87761830
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 58819322
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-(bromomethyl)prop-2-enoate
CID 118222030
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxycyclohexyl] 2-methylprop-2-enoate
CID 58455654
[5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]cyclooctyl] 2-methylprop-2-enoate
CID 129118502
[2-[3-ethoxycarbonyloxy-5-(2-hydroxypropan-2-yl)cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 58388563
[4-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclononyl] 2-methylprop-2-enoate
CID 129118463
[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-5-[2-(methoxymethoxy)propan-2-yl]cyclohexyl] 2-(trifluoromethyl)prop-2-enoate
CID 58388556
8-azabicyclo[3.2.1]octan-3-yl 2-methylprop-2-enoate
CID 164845118

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate (CID 90167721) is [3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC(C(O)(CF)C(F)(F)F)CC(C(O)(CF)C(F)(F)F)C1.
What is the InChIKey of [3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is DJALUOWNKLFACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F8O4/c1-8(2)12(25)28-11-4-9(13(26,6-17)15(19,20)21)3-10(5-11)14(27,7-18)16(22,23)24/h9-11,26-27H,1,3-7H2,2H3.
What are the key properties of [3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate?
[3,5-bis(1,1,1,3-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 428.32 g/mol, XLogP of 3.42, 6 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-tetrafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 90167721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).