[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate

C36H38F8O4 — CID 169018231

IUPAC[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
SMILESCCCCCC[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)cc3F)cc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C36H38F8O4/c1-3-5-7-9-11-31(35(39,40)41)47-33(45)25-17-19-27(29(37)21-25)23-13-15-24(16-14-23)28-20-18-26(22-30(28)38)34(46)48-32(36(42,43)44)12-10-8-6-4-2/h13-22,31-32H,3-12H2,1-2H3/t31-,32-/m0/s1
InChIKeyYANKTCUQWPNMRQ-ACHIHNKUSA-N
MW686.68 g/mol
LogP11.41
Rot. Bonds16

About [(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate

[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate (PubChem CID 169018231) has the molecular formula C36H38F8O4 and a molecular weight of 686.68 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate.

Molecular Properties

Compound Name[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
PubChem CID169018231
Molecular FormulaC36H38F8O4
Molecular Weight686.68 g/mol
Exact Mass686.26
IUPAC Name[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate
SMILESCCCCCC[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)cc3F)cc2)c(F)c1)C(F)(F)F
InChIInChI=1S/C36H38F8O4/c1-3-5-7-9-11-31(35(39,40)41)47-33(45)25-17-19-27(29(37)21-25)23-13-15-24(16-14-23)28-20-18-26(22-30(28)38)34(46)48-32(36(42,43)44)12-10-8-6-4-2/h13-22,31-32H,3-12H2,1-2H3/t31-,32-/m0/s1
InChIKeyYANKTCUQWPNMRQ-ACHIHNKUSA-N
XLogP11.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.68
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate with MolForge

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Related Compounds

6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 19918864
[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 22854882
4-(4-decoxy-3-fluorophenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 154297273
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
CID 67568293

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
The IUPAC name of [(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate (CID 169018231) is [(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate.
What is the SMILES notation for [(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
The canonical SMILES for [(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate is CCCCCC[C@H](OC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)O[C@@H](CCCCCC)C(F)(F)F)cc3F)cc2)c(F)c1)C(F)(F)F.
What is the InChIKey of [(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
The InChIKey is YANKTCUQWPNMRQ-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H38F8O4/c1-3-5-7-9-11-31(35(39,40)41)47-33(45)25-17-19-27(29(37)21-25)23-13-15-24(16-14-23)28-20-18-26(22-30(28)38)34(46)48-32(36(42,43)44)12-10-8-6-4-2/h13-22,31-32H,3-12H2,1-2H3/t31-,32-/m0/s1.
What are the key properties of [(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate?
[(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate has a molecular weight of 686.68 g/mol, XLogP of 11.41, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1,1-trifluorooctan-2-yl] 3-fluoro-4-[4-[2-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl]phenyl]benzoate is sourced from PubChem (CID 169018231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).