ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate

C13H22F3NO3 — CID 134861886

IUPACethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESCCOC(=O)CCC(C)(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-4-20-10(18)6-8-12(2,3)7-5-9-17-11(19)13(14,15)16/h4-9H2,1-3H3,(H,17,19)
InChIKeyCTKJMGXIOVKTNL-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.81
Rot. Bonds8

About ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate

ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate (PubChem CID 134861886) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
PubChem CID134861886
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nameethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESCCOC(=O)CCC(C)(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-4-20-10(18)6-8-12(2,3)7-5-9-17-11(19)13(14,15)16/h4-9H2,1-3H3,(H,17,19)
InChIKeyCTKJMGXIOVKTNL-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.81
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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Related Compounds

Methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 132600122
Methyl 2-methyl-3-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]cyclopentyl]propanoate
CID 134849546
Ethyl 5-ethyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162407666
Ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162408954
Ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
CID 162408955
8-O-tert-butyl 1-O-methyl (3S)-5,5-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]octanedioate
CID 162409356
ethyl 4-[(1S,2S)-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclohexyl]butanoate
CID 178327153
Methyl 1-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]cyclohexane-1-carboxylate
CID 86788432
Butyl 6-(2,2,2-trifluoroacetamido)hexanoate
CID 71381758
Methyl trans-4-[(2,2,3,3,4,4,4-heptafluorobutanamido)methyl]cyclohexanecarboxylate
CID 91697682
Methyl trans-4-[(2,2,2-trifluoroacetamido)methyl]cyclohexanecarboxylate
CID 91697683
Ethyl 7-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]heptanoate
CID 18508347

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The IUPAC name of ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate (CID 134861886) is ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate.
What is the SMILES notation for ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The canonical SMILES for ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate is CCOC(=O)CCC(C)(C)CCCNC(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The InChIKey is CTKJMGXIOVKTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-4-20-10(18)6-8-12(2,3)7-5-9-17-11(19)13(14,15)16/h4-9H2,1-3H3,(H,17,19).
What are the key properties of ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate has a molecular weight of 297.32 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate is sourced from PubChem (CID 134861886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).