bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate

C18H16F12O4 — CID 146607098

IUPACbis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)C12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C18H16F12O4/c19-15(20,21)9(16(22,23)24)33-11(31)13-2-7-1-8(4-13)5-14(3-7,6-13)12(32)34-10(17(25,26)27)18(28,29)30/h7-10H,1-6H2
InChIKeyPKGJORDKHAYAOU-UHFFFAOYSA-N
MW524.30 g/mol
LogP5.65
Rot. Bonds4

About bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate

bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate (PubChem CID 146607098) has the molecular formula C18H16F12O4 and a molecular weight of 524.30 g/mol. Its IUPAC name is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate
PubChem CID146607098
Molecular FormulaC18H16F12O4
Molecular Weight524.30 g/mol
Exact Mass524.09
IUPAC Namebis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)C12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C18H16F12O4/c19-15(20,21)9(16(22,23)24)33-11(31)13-2-7-1-8(4-13)5-14(3-7,6-13)12(32)34-10(17(25,26)27)18(28,29)30/h7-10H,1-6H2
InChIKeyPKGJORDKHAYAOU-UHFFFAOYSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.30
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);barium(2+)
CID 140909729
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-1-carbonyloxy)propane-1-sulfonic acid
CID 162575421
3-(adamantane-1-carbonyloxy)-2,2,4,4,4-pentafluorobutane-1-sulfonic acid
CID 118861847
1,1,3,3,3-pentafluoro-2-[3-(3-methyl-2-oxobut-3-enyl)adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 129070122
2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 162262655
2-[3-(3,3-difluorobutan-2-yloxycarbonyl)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 165088501
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate
CID 58283188
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
CID 123238055
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate?
The IUPAC name of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate (CID 146607098) is bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate.
What is the SMILES notation for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate?
The canonical SMILES for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)C12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate?
The InChIKey is PKGJORDKHAYAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F12O4/c19-15(20,21)9(16(22,23)24)33-11(31)13-2-7-1-8(4-13)5-14(3-7,6-13)12(32)34-10(17(25,26)27)18(28,29)30/h7-10H,1-6H2.
What are the key properties of bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate?
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate has a molecular weight of 524.30 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate is sourced from PubChem (CID 146607098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).