methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate

C18H18F3NO3 — CID 14882900

IUPACmethyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCNc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NO3/c1-24-17(23)13-3-9-16(10-4-13)25-12-2-11-22-15-7-5-14(6-8-15)18(19,20)21/h3-10,22H,2,11-12H2,1H3
InChIKeyWMCBZVAJJPWRQZ-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.37
Rot. Bonds7

About methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate

methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate (PubChem CID 14882900) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate
PubChem CID14882900
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Namemethyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCNc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H18F3NO3/c1-24-17(23)13-3-9-16(10-4-13)25-12-2-11-22-15-7-5-14(6-8-15)18(19,20)21/h3-10,22H,2,11-12H2,1H3
InChIKeyWMCBZVAJJPWRQZ-UHFFFAOYSA-N
XLogP4.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate?
The IUPAC name of methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate (CID 14882900) is methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate?
The canonical SMILES for methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate is COC(=O)c1ccc(OCCCNc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate?
The InChIKey is WMCBZVAJJPWRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-24-17(23)13-3-9-16(10-4-13)25-12-2-11-22-15-7-5-14(6-8-15)18(19,20)21/h3-10,22H,2,11-12H2,1H3.
What are the key properties of methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate?
methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate has a molecular weight of 353.34 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(trifluoromethyl)anilino]propoxy]benzoate is sourced from PubChem (CID 14882900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).