ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate

C17H24F3NO2 — CID 66822018

IUPACethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate
SMILESCCOC(=O)CCCCCCNc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO2/c1-3-23-16(22)8-6-4-5-7-11-21-14-10-9-13(2)15(12-14)17(18,19)20/h9-10,12,21H,3-8,11H2,1-2H3
InChIKeyFCYUXMSNBIBLNV-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.94
Rot. Bonds9

About ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate

ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate (PubChem CID 66822018) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate
PubChem CID66822018
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Nameethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate
SMILESCCOC(=O)CCCCCCNc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C17H24F3NO2/c1-3-23-16(22)8-6-4-5-7-11-21-14-10-9-13(2)15(12-14)17(18,19)20/h9-10,12,21H,3-8,11H2,1-2H3
InChIKeyFCYUXMSNBIBLNV-UHFFFAOYSA-N
XLogP4.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.94
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 ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate?
The IUPAC name of ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate (CID 66822018) is ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate.
What is the SMILES notation for ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate?
The canonical SMILES for ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate is CCOC(=O)CCCCCCNc1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate?
The InChIKey is FCYUXMSNBIBLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-3-23-16(22)8-6-4-5-7-11-21-14-10-9-13(2)15(12-14)17(18,19)20/h9-10,12,21H,3-8,11H2,1-2H3.
What are the key properties of ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate?
ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate has a molecular weight of 331.38 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-methyl-3-(trifluoromethyl)anilino]heptanoate is sourced from PubChem (CID 66822018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).