[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate

C18H26F6O3 — CID 135213381

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)C2CCCCC12
InChIInChI=1S/C18H26F6O3/c1-15(2,3)14(25)27-13-9-8-12(10-6-4-5-7-11(10)13)16(26,17(19,20)21)18(22,23)24/h10-13,26H,4-9H2,1-3H3
InChIKeyANNFZTXRHSCTRI-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.02
Rot. Bonds2

About [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 135213381) has the molecular formula C18H26F6O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate
PubChem CID135213381
Molecular FormulaC18H26F6O3
Molecular Weight404.39 g/mol
Exact Mass404.18
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)C2CCCCC12
InChIInChI=1S/C18H26F6O3/c1-15(2,3)14(25)27-13-9-8-12(10-6-4-5-7-11(10)13)16(26,17(19,20)21)18(22,23)24/h10-13,26H,4-9H2,1-3H3
InChIKeyANNFZTXRHSCTRI-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate
CID 138474334
[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-methylprop-2-enoate
CID 58819273
1,1,1,3,3,3-hexafluoro-2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
CID 59850824
1,1,1,3,3,3-hexafluoro-2-(5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)propan-2-ol
CID 134224504
[(1R,5R)-5-(2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 20593567
[(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate
CID 170542982
1,1,1,3,3,3-hexafluoro-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-ol
CID 59850826
1,1,1-trifluoro-2-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]propan-2-ol
CID 58330634
[2-[(2-methylpropan-2-yl)oxy]cyclopentyl] 2,2-dimethylpropanoate
CID 118593263
2-(1,2,3,3a,4,5,5a,6,7,8,8a,8b-dodecahydroacenaphthylen-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59850786
[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylpropanoate
CID 90662497
[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl] 2-methylprop-2-enoate
CID 58695475

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate (CID 135213381) is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)C2CCCCC12.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ANNFZTXRHSCTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O3/c1-15(2,3)14(25)27-13-9-8-12(10-6-4-5-7-11(10)13)16(26,17(19,20)21)18(22,23)24/h10-13,26H,4-9H2,1-3H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 404.39 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 135213381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).