[4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate

C20H19F3O3 — CID 19824484

IUPAC[4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate
SMILESCCCCCc1ccccc1C(=O)Oc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H19F3O3/c1-2-3-4-7-14-8-5-6-9-17(14)19(25)26-16-12-10-15(11-13-16)18(24)20(21,22)23/h5-6,8-13H,2-4,7H2,1H3
InChIKeyFAMXPYKCODKXFZ-UHFFFAOYSA-N
MW364.36 g/mol
LogP5.38
Rot. Bonds7

About [4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate

[4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate (PubChem CID 19824484) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate
PubChem CID19824484
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Name[4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate
SMILESCCCCCc1ccccc1C(=O)Oc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H19F3O3/c1-2-3-4-7-14-8-5-6-9-17(14)19(25)26-16-12-10-15(11-13-16)18(24)20(21,22)23/h5-6,8-13H,2-4,7H2,1H3
InChIKeyFAMXPYKCODKXFZ-UHFFFAOYSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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4-(2-propylbenzoyl)oxybenzenesulfonic acid
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diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate
CID 70005633
2,2,2-trifluoro-1-[4-[[2,4,6-tributyl-3,5-bis[[4-(2,2,2-trifluoroacetyl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanone
CID 102572345
2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
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butyl 2-propylbenzoate
CID 20558593
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phenyl 4-octadecylbenzoate
CID 23321542

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate?
The IUPAC name of [4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate (CID 19824484) is [4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate.
What is the SMILES notation for [4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate?
The canonical SMILES for [4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate is CCCCCc1ccccc1C(=O)Oc1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate?
The InChIKey is FAMXPYKCODKXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3/c1-2-3-4-7-14-8-5-6-9-17(14)19(25)26-16-12-10-15(11-13-16)18(24)20(21,22)23/h5-6,8-13H,2-4,7H2,1H3.
What are the key properties of [4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate?
[4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate has a molecular weight of 364.36 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroacetyl)phenyl] 2-pentylbenzoate is sourced from PubChem (CID 19824484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).