ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate

C17H25F3N2O2 — CID 66822396

IUPACethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate
SMILESCCOC(=O)CCCCCCNc1cc(C(F)(F)F)c(C)cc1N
InChIInChI=1S/C17H25F3N2O2/c1-3-24-16(23)8-6-4-5-7-9-22-15-11-13(17(18,19)20)12(2)10-14(15)21/h10-11,22H,3-9,21H2,1-2H3
InChIKeyKFPIPFWIDHZRAR-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.52
Rot. Bonds9

About ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate

ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate (PubChem CID 66822396) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate
PubChem CID66822396
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC Nameethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate
SMILESCCOC(=O)CCCCCCNc1cc(C(F)(F)F)c(C)cc1N
InChIInChI=1S/C17H25F3N2O2/c1-3-24-16(23)8-6-4-5-7-9-22-15-11-13(17(18,19)20)12(2)10-14(15)21/h10-11,22H,3-9,21H2,1-2H3
InChIKeyKFPIPFWIDHZRAR-UHFFFAOYSA-N
XLogP4.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate?
The IUPAC name of ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate (CID 66822396) is ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate.
What is the SMILES notation for ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate?
The canonical SMILES for ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate is CCOC(=O)CCCCCCNc1cc(C(F)(F)F)c(C)cc1N.
What is the InChIKey of ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate?
The InChIKey is KFPIPFWIDHZRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-3-24-16(23)8-6-4-5-7-9-22-15-11-13(17(18,19)20)12(2)10-14(15)21/h10-11,22H,3-9,21H2,1-2H3.
What are the key properties of ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate?
ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate has a molecular weight of 346.39 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-amino-4-methyl-5-(trifluoromethyl)anilino]heptanoate is sourced from PubChem (CID 66822396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).