1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate

C37H47F3O3 — CID 139607785

IUPAC1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
SMILESCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H47F3O3/c1-3-5-7-9-11-13-19-35(37(38,39)40)43-36(41)31-22-20-29(21-23-31)33-17-14-15-18-34(33)30-24-26-32(27-25-30)42-28-16-12-10-8-6-4-2/h14-15,17-18,20-27,35H,3-13,16,19,28H2,1-2H3
InChIKeyXTSCPSLFTVCSHK-UHFFFAOYSA-N
MW596.77 g/mol
LogP11.60
Rot. Bonds19

About 1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate

1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate (PubChem CID 139607785) has the molecular formula C37H47F3O3 and a molecular weight of 596.77 g/mol. Its IUPAC name is 1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate.

Molecular Properties

Compound Name1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
PubChem CID139607785
Molecular FormulaC37H47F3O3
Molecular Weight596.77 g/mol
Exact Mass596.35
IUPAC Name1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
SMILESCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C37H47F3O3/c1-3-5-7-9-11-13-19-35(37(38,39)40)43-36(41)31-22-20-29(21-23-31)33-17-14-15-18-34(33)30-24-26-32(27-25-30)42-28-16-12-10-8-6-4-2/h14-15,17-18,20-27,35H,3-13,16,19,28H2,1-2H3
InChIKeyXTSCPSLFTVCSHK-UHFFFAOYSA-N
XLogP11.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 22854882
1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 19918864
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
CID 139754455
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601710
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-hexoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601703

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate?
The IUPAC name of 1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate (CID 139607785) is 1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate.
What is the SMILES notation for 1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate?
The canonical SMILES for 1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate is CCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate?
The InChIKey is XTSCPSLFTVCSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3O3/c1-3-5-7-9-11-13-19-35(37(38,39)40)43-36(41)31-22-20-29(21-23-31)33-17-14-15-18-34(33)30-24-26-32(27-25-30)42-28-16-12-10-8-6-4-2/h14-15,17-18,20-27,35H,3-13,16,19,28H2,1-2H3.
What are the key properties of 1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate?
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate has a molecular weight of 596.77 g/mol, XLogP of 11.60, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate is sourced from PubChem (CID 139607785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).