1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate

C34H44F4O6 — CID 139686504

IUPAC1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C34H44F4O6/c1-3-5-7-9-11-13-15-17-31(39)42-26-20-18-25(19-21-26)32(40)43-27-22-23-28(29(35)24-27)33(41)44-30(34(36,37)38)16-14-12-10-8-6-4-2/h18-24,30H,3-17H2,1-2H3
InChIKeyKTPOGWWXQQNOJT-UHFFFAOYSA-N
MW624.71 g/mol
LogP9.93
Rot. Bonds20

About 1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate

1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate (PubChem CID 139686504) has the molecular formula C34H44F4O6 and a molecular weight of 624.71 g/mol. Its IUPAC name is 1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate.

Molecular Properties

Compound Name1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
PubChem CID139686504
Molecular FormulaC34H44F4O6
Molecular Weight624.71 g/mol
Exact Mass624.31
IUPAC Name1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C34H44F4O6/c1-3-5-7-9-11-13-15-17-31(39)42-26-20-18-25(19-21-26)32(40)43-27-22-23-28(29(35)24-27)33(41)44-30(34(36,37)38)16-14-12-10-8-6-4-2/h18-24,30H,3-17H2,1-2H3
InChIKeyKTPOGWWXQQNOJT-UHFFFAOYSA-N
XLogP9.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
CID 172750253
hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686505
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
CID 67568293
1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate
CID 67815489
heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 54106283
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 67892780
1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate
CID 19792974
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
[3-fluoro-4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 54441381

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
The IUPAC name of 1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate (CID 139686504) is 1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate.
What is the SMILES notation for 1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
The canonical SMILES for 1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate is CCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC(CCCCCCCC)C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
The InChIKey is KTPOGWWXQQNOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F4O6/c1-3-5-7-9-11-13-15-17-31(39)42-26-20-18-25(19-21-26)32(40)43-27-22-23-28(29(35)24-27)33(41)44-30(34(36,37)38)16-14-12-10-8-6-4-2/h18-24,30H,3-17H2,1-2H3.
What are the key properties of 1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate has a molecular weight of 624.71 g/mol, XLogP of 9.93, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate is sourced from PubChem (CID 139686504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).