butyl 2-[3-(trifluoromethyl)anilino]benzoate

C18H18F3NO2 — CID 5632

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IUPACbutyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3
InChIKeyJDLSRXWHEBFHNC-UHFFFAOYSA-N
MW337.34 g/mol
LogP5.41
Rot. Bonds6

About butyl 2-[3-(trifluoromethyl)anilino]benzoate

butyl 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 5632) has the molecular formula C18H18F3NO2 and a molecular weight of 337.34 g/mol. Its IUPAC name is butyl 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Namebutyl 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID5632
Molecular FormulaC18H18F3NO2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Namebutyl 2-[3-(trifluoromethyl)anilino]benzoate
SMILESCCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3
InChIKeyJDLSRXWHEBFHNC-UHFFFAOYSA-N
XLogP5.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of butyl 2-[3-(trifluoromethyl)anilino]benzoate (CID 5632) is butyl 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for butyl 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for butyl 2-[3-(trifluoromethyl)anilino]benzoate is CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of butyl 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is JDLSRXWHEBFHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3.
What are the key properties of butyl 2-[3-(trifluoromethyl)anilino]benzoate?
butyl 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 337.34 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 5632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).