1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate

C17H18F6O4 — CID 102457441

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate
SMILESO=C(CC[C@H](Cc1ccccc1)C1OCCO1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F6O4/c18-16(19,20)15(17(21,22)23)27-13(24)7-6-12(14-25-8-9-26-14)10-11-4-2-1-3-5-11/h1-5,12,14-15H,6-10H2/t12-/m1/s1
InChIKeyZLGDEQJGBRNXOW-GFCCVEGCSA-N
MW400.32 g/mol
LogP4.03
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate

1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate (PubChem CID 102457441) has the molecular formula C17H18F6O4 and a molecular weight of 400.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate
PubChem CID102457441
Molecular FormulaC17H18F6O4
Molecular Weight400.32 g/mol
Exact Mass400.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate
SMILESO=C(CC[C@H](Cc1ccccc1)C1OCCO1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F6O4/c18-16(19,20)15(17(21,22)23)27-13(24)7-6-12(14-25-8-9-26-14)10-11-4-2-1-3-5-11/h1-5,12,14-15H,6-10H2/t12-/m1/s1
InChIKeyZLGDEQJGBRNXOW-GFCCVEGCSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate with MolForge

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Related Compounds

1-(1,3-dioxolan-2-yl)-2-phenylethanol
CID 10241725
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
[(1R)-1-(1,3-dioxolan-2-yl)-3-phenylpropyl] 2,2-diphenylacetate
CID 122392031
tert-butyl N-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
CID 170874039
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
[(2S,3S)-3-(2-phenylacetyl)oxy-1,4-dioxan-2-yl] 2-phenylacetate
CID 1106174
benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
CID 121340314
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[2-[2-(2-phenylethyl)hydrazinyl]ethyl]azetidine-1-carboxylate
CID 151837035
ethyl (4S)-4-amino-5-phenylpentanoate
CID 46237823
[(1R)-1-(1,3-dioxolan-2-yl)ethyl] 2,2-diphenylacetate
CID 132941328
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate (CID 102457441) is 1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate is O=C(CC[C@H](Cc1ccccc1)C1OCCO1)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate?
The InChIKey is ZLGDEQJGBRNXOW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18F6O4/c18-16(19,20)15(17(21,22)23)27-13(24)7-6-12(14-25-8-9-26-14)10-11-4-2-1-3-5-11/h1-5,12,14-15H,6-10H2/t12-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate has a molecular weight of 400.32 g/mol, XLogP of 4.03, 7 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 (4R)-4-(1,3-dioxolan-2-yl)-5-phenylpentanoate is sourced from PubChem (CID 102457441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).