methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate

C13H22F3NO3 — CID 132600122

IUPACmethyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESCOC(=O)C(C)CC(C)(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-9(10(18)20-4)8-12(2,3)6-5-7-17-11(19)13(14,15)16/h9H,5-8H2,1-4H3,(H,17,19)
InChIKeyFNYXPXKDNQDMHB-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.67
Rot. Bonds7

About methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate

methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate (PubChem CID 132600122) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate.

Molecular Properties

Compound Namemethyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
PubChem CID132600122
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Namemethyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESCOC(=O)C(C)CC(C)(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-9(10(18)20-4)8-12(2,3)6-5-7-17-11(19)13(14,15)16/h9H,5-8H2,1-4H3,(H,17,19)
InChIKeyFNYXPXKDNQDMHB-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.67
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 methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The IUPAC name of methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate (CID 132600122) is methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate.
What is the SMILES notation for methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The canonical SMILES for methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate is COC(=O)C(C)CC(C)(C)CCCNC(=O)C(F)(F)F.
What is the InChIKey of methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The InChIKey is FNYXPXKDNQDMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-9(10(18)20-4)8-12(2,3)6-5-7-17-11(19)13(14,15)16/h9H,5-8H2,1-4H3,(H,17,19).
What are the key properties of methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate has a molecular weight of 297.32 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate is sourced from PubChem (CID 132600122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).