1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate

C20H10F12O4 — CID 154171146

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1ccccc1-c1ccccc1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H10F12O4/c21-17(22,23)15(18(24,25)26)35-13(33)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(34)36-16(19(27,28)29)20(30,31)32/h1-8,15-16H
InChIKeyIPADWZLJBDZMHD-UHFFFAOYSA-N
MW542.27 g/mol
LogP6.65
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate (PubChem CID 154171146) has the molecular formula C20H10F12O4 and a molecular weight of 542.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate
PubChem CID154171146
Molecular FormulaC20H10F12O4
Molecular Weight542.27 g/mol
Exact Mass542.04
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)c1ccccc1-c1ccccc1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H10F12O4/c21-17(22,23)15(18(24,25)26)35-13(33)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(34)36-16(19(27,28)29)20(30,31)32/h1-8,15-16H
InChIKeyIPADWZLJBDZMHD-UHFFFAOYSA-N
XLogP6.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.27
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164728210
[(2R)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2103643
[(2S)-1-amino-1-oxopropan-2-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2103644
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
[(R)-(4-chlorophenyl)-phenylmethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2424390
1,1,1,3,3,3-hexafluoropropan-2-yl 6-sulfinooxynaphthalene-1-carboxylate
CID 90130996
(4-acetylphenyl)-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-phenylsulfanium
CID 164747687
butan-2-yl 2-(4-methylphenyl)benzoate
CID 139650592
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) carbonate
CID 10959380
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
pentan-3-yl 2-(2-ethoxyphenyl)benzoate
CID 118040088
tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate
CID 174839382

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate (CID 154171146) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate is O=C(OC(C(F)(F)F)C(F)(F)F)c1ccccc1-c1ccccc1C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate?
The InChIKey is IPADWZLJBDZMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F12O4/c21-17(22,23)15(18(24,25)26)35-13(33)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(34)36-16(19(27,28)29)20(30,31)32/h1-8,15-16H.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate has a molecular weight of 542.27 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]benzoate is sourced from PubChem (CID 154171146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).