icosyl 2-fluoro-5-(trifluoromethyl)benzoate

C28H44F4O2 — CID 91734146

IUPACicosyl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C28H44F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-27(33)25-23-24(28(30,31)32)20-21-26(25)29/h20-21,23H,2-19,22H2,1H3
InChIKeyYDDXEPMOLAKKSN-UHFFFAOYSA-N
MW488.65 g/mol
LogP10.04
Rot. Bonds20

About icosyl 2-fluoro-5-(trifluoromethyl)benzoate

icosyl 2-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 91734146) has the molecular formula C28H44F4O2 and a molecular weight of 488.65 g/mol. Its IUPAC name is icosyl 2-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameicosyl 2-fluoro-5-(trifluoromethyl)benzoate
PubChem CID91734146
Molecular FormulaC28H44F4O2
Molecular Weight488.65 g/mol
Exact Mass488.33
IUPAC Nameicosyl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C28H44F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-27(33)25-23-24(28(30,31)32)20-21-26(25)29/h20-21,23H,2-19,22H2,1H3
InChIKeyYDDXEPMOLAKKSN-UHFFFAOYSA-N
XLogP10.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
heptadecyl 2,5-difluorobenzoate
CID 91723296
tetradecan-6-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731199
tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731137
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
tridecyl 2-fluorobenzoate
CID 579690
nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91698375
octadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730687
octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731427

Frequently Asked Questions

What is the IUPAC name of icosyl 2-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of icosyl 2-fluoro-5-(trifluoromethyl)benzoate (CID 91734146) is icosyl 2-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for icosyl 2-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for icosyl 2-fluoro-5-(trifluoromethyl)benzoate is CCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of icosyl 2-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is YDDXEPMOLAKKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-27(33)25-23-24(28(30,31)32)20-21-26(25)29/h20-21,23H,2-19,22H2,1H3.
What are the key properties of icosyl 2-fluoro-5-(trifluoromethyl)benzoate?
icosyl 2-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 488.65 g/mol, XLogP of 10.04, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl 2-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 91734146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).