ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate

C9H16F3NO2 — CID 115518030

IUPACethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate
SMILESCCOC(=O)CN(C)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-15-8(14)7-13(2)6-4-5-9(10,11)12/h3-7H2,1-2H3
InChIKeyNTYOTDSQCMRISF-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.82
Rot. Bonds6

About ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate

ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate (PubChem CID 115518030) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate
PubChem CID115518030
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Nameethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate
SMILESCCOC(=O)CN(C)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-15-8(14)7-13(2)6-4-5-9(10,11)12/h3-7H2,1-2H3
InChIKeyNTYOTDSQCMRISF-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate
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ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
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CID 115513560
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CID 170607054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate?
The IUPAC name of ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate (CID 115518030) is ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate.
What is the SMILES notation for ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate?
The canonical SMILES for ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate is CCOC(=O)CN(C)CCCC(F)(F)F.
What is the InChIKey of ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate?
The InChIKey is NTYOTDSQCMRISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-3-15-8(14)7-13(2)6-4-5-9(10,11)12/h3-7H2,1-2H3.
What are the key properties of ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate?
ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate has a molecular weight of 227.23 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate is sourced from PubChem (CID 115518030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).