methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate

C12H22F3NO2 — CID 54892945

IUPACmethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate
SMILESCCC(C)CC(CC)(NCC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H22F3NO2/c1-5-9(3)7-11(6-2,10(17)18-4)16-8-12(13,14)15/h9,16H,5-8H2,1-4H3
InChIKeyXJYMLGZKVXEFFJ-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.90
Rot. Bonds7

About methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate

methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate (PubChem CID 54892945) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate
PubChem CID54892945
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Namemethyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate
SMILESCCC(C)CC(CC)(NCC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H22F3NO2/c1-5-9(3)7-11(6-2,10(17)18-4)16-8-12(13,14)15/h9,16H,5-8H2,1-4H3
InChIKeyXJYMLGZKVXEFFJ-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
CID 138628340
Methyl 4-(trifluoromethyl)piperidine-2-carboxylate;hydrochloride
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Methyl 5-(trifluoromethyl)piperidine-2-carboxylate hydrochloride
CID 164886197
methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate
CID 134833336
Methyl 1-[(4,4,4-trifluoro-2-oxobutyl)amino]cyclopentane-1-carboxylate
CID 17979755
Methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate
CID 21076064
Methyl 2-(4,4-difluorocyclohexyl)-2-(methylamino)acetate
CID 58137875
Methyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755908
Methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64756096
Methyl 1-(propan-2-ylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757019
Methyl 1-(ethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757218
methyl (2S)-4,4-difluoro-2-(methylamino)heptanoate
CID 88235122

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate?
The IUPAC name of methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate (CID 54892945) is methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate.
What is the SMILES notation for methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate?
The canonical SMILES for methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate is CCC(C)CC(CC)(NCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate?
The InChIKey is XJYMLGZKVXEFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-5-9(3)7-11(6-2,10(17)18-4)16-8-12(13,14)15/h9,16H,5-8H2,1-4H3.
What are the key properties of methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate?
methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate has a molecular weight of 269.31 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanoate is sourced from PubChem (CID 54892945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).