[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate

C20H16F6O4 — CID 170081064

IUPAC[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(C(=O)O[C@@H](C)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C20H16F6O4/c1-11(19(21,22)23)29-17(27)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(28)30-12(2)20(24,25)26/h3-12H,1-2H3/t11-,12-/m0/s1
InChIKeyOWFRXUDEWNJGLB-RYUDHWBXSA-N
MW434.33 g/mol
LogP5.57
Rot. Bonds5

About [(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate

[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate (PubChem CID 170081064) has the molecular formula C20H16F6O4 and a molecular weight of 434.33 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate
PubChem CID170081064
Molecular FormulaC20H16F6O4
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC Name[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(C(=O)O[C@@H](C)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C20H16F6O4/c1-11(19(21,22)23)29-17(27)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(28)30-12(2)20(24,25)26/h3-12H,1-2H3/t11-,12-/m0/s1
InChIKeyOWFRXUDEWNJGLB-RYUDHWBXSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1-trifluoropropan-2-yl naphthalene-2-carboxylate
CID 118258856
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate
CID 71987390
1,1,1-trifluoropropan-2-yl 2,5-difluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 54152278
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
[3,3-dimethyl-4-(4-methylphenyl)-4-oxobutan-2-yl] 4-acetylbenzoate
CID 144833669
1,1,1-trichloropropan-2-yl benzoate
CID 569862
[(2S)-1,1,1-trifluoropropan-2-yl] 5-[4-[5-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate
CID 170080585
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate?
The IUPAC name of [(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate (CID 170081064) is [(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate?
The canonical SMILES for [(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate is C[C@H](OC(=O)c1ccc(-c2ccc(C(=O)O[C@@H](C)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate?
The InChIKey is OWFRXUDEWNJGLB-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H16F6O4/c1-11(19(21,22)23)29-17(27)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18(28)30-12(2)20(24,25)26/h3-12H,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate?
[(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate has a molecular weight of 434.33 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluoropropan-2-yl] 4-[4-[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]benzoate is sourced from PubChem (CID 170081064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).