tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate

C21H31F3O3 — CID 91730356

IUPACtridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCCCCCCCCC(CCC)OC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C21H31F3O3/c1-4-6-7-8-9-10-11-13-15(12-5-2)27-21(25)16-14-17(22)19(24)20(26-3)18(16)23/h14-15H,4-13H2,1-3H3
InChIKeyAKADDFMEOZIHQJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP6.58
Rot. Bonds13

About tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate

tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730356) has the molecular formula C21H31F3O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Nametridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730356
Molecular FormulaC21H31F3O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Nametridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCCCCCCCCC(CCC)OC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C21H31F3O3/c1-4-6-7-8-9-10-11-13-15(12-5-2)27-21(25)16-14-17(22)19(24)20(26-3)18(16)23/h14-15H,4-13H2,1-3H3
InChIKeyAKADDFMEOZIHQJ-UHFFFAOYSA-N
XLogP6.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-Methoxybenzoic Acid
CID 11461
3-Methoxyacetophenone
CID 11460
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
3-Isopropoxybenzoic acid
CID 586709
m-Acetylphenyl acetate
CID 75563
3'-Methoxypropiophenone
CID 584765
3-(Heptyloxy)benzoic acid
CID 14368760
2,4,5-Trifluoro-3-methoxybenzoic acid
CID 2733970
3-(Trifluoromethoxy)benzoic acid
CID 66096
3-Isobutoxybenzoic acid
CID 841792
3-(Difluoromethoxy)benzoic acid
CID 842614

Frequently Asked Questions

What is the IUPAC name of tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate (CID 91730356) is tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate is CCCCCCCCCC(CCC)OC(=O)c1cc(F)c(F)c(OC)c1F.
What is the InChIKey of tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is AKADDFMEOZIHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O3/c1-4-6-7-8-9-10-11-13-15(12-5-2)27-21(25)16-14-17(22)19(24)20(26-3)18(16)23/h14-15H,4-13H2,1-3H3.
What are the key properties of tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate?
tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 388.47 g/mol, XLogP of 6.58, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-4-yl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).