2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate

C12H22F3NO2 — CID 123366762

IUPAC2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate
SMILESCNC(C)(CC(C)C(C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-8(2)9(3)6-11(4,16-5)10(17)18-7-12(13,14)15/h8-9,16H,6-7H2,1-5H3
InChIKeyPJUVODMRFQWHSA-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.75
Rot. Bonds6

About 2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate

2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate (PubChem CID 123366762) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate
PubChem CID123366762
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate
SMILESCNC(C)(CC(C)C(C)C)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-8(2)9(3)6-11(4,16-5)10(17)18-7-12(13,14)15/h8-9,16H,6-7H2,1-5H3
InChIKeyPJUVODMRFQWHSA-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate
CID 134833336
Methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64756096
Methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate
CID 88588175
Ethyl 2-(2,2-difluoropentyl)-1-(methylamino)cyclopropane-1-carboxylate
CID 123277160
Methyl 2-(methylamino)-2-(trifluoromethyl)heptanoate
CID 147288259
trans-methyl (1R,2S)-2-(2,2-difluoroethyl)-1-(methylamino)cyclopropane-1-carboxylate
CID 167195733
Diethyl formamido(4,4,4-trifluoro-3-methylbutyl)propanedioate
CID 228905
Ethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate
CID 54892477
Methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate
CID 54892945
Ethyl 2,5-dimethyl-2-(2,2,2-trifluoroethylamino)hexanoate
CID 54892949
Ethyl 2-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 54892994
Ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 54892996

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate (CID 123366762) is 2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate is CNC(C)(CC(C)C(C)C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate?
The InChIKey is PJUVODMRFQWHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-8(2)9(3)6-11(4,16-5)10(17)18-7-12(13,14)15/h8-9,16H,6-7H2,1-5H3.
What are the key properties of 2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate?
2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate has a molecular weight of 269.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2,4,5-trimethyl-2-(methylamino)hexanoate is sourced from PubChem (CID 123366762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).