ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate

C14H25F3N2O3 — CID 18508347

IUPACethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN(C)CCNC(=O)C(F)(F)F
InChIInChI=1S/C14H25F3N2O3/c1-3-22-12(20)8-6-4-5-7-10-19(2)11-9-18-13(21)14(15,16)17/h3-11H2,1-2H3,(H,18,21)
InChIKeyWBGSOIKQBCTMBR-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.11
Rot. Bonds11

About ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate

ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate (PubChem CID 18508347) has the molecular formula C14H25F3N2O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate
PubChem CID18508347
Molecular FormulaC14H25F3N2O3
Molecular Weight326.36 g/mol
Exact Mass326.18
IUPAC Nameethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN(C)CCNC(=O)C(F)(F)F
InChIInChI=1S/C14H25F3N2O3/c1-3-22-12(20)8-6-4-5-7-10-19(2)11-9-18-13(21)14(15,16)17/h3-11H2,1-2H3,(H,18,21)
InChIKeyWBGSOIKQBCTMBR-UHFFFAOYSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.11
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 ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate?
The IUPAC name of ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate (CID 18508347) is ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate is CCOC(=O)CCCCCCN(C)CCNC(=O)C(F)(F)F.
What is the InChIKey of ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate?
The InChIKey is WBGSOIKQBCTMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O3/c1-3-22-12(20)8-6-4-5-7-10-19(2)11-9-18-13(21)14(15,16)17/h3-11H2,1-2H3,(H,18,21).
What are the key properties of ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate?
ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate has a molecular weight of 326.36 g/mol, XLogP of 2.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate is sourced from PubChem (CID 18508347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).