methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate

C12H22F3NO2 — CID 88588175

IUPACmethyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate
SMILESCNC(CCCCC(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-9(2)7-5-6-8-11(16-3,10(17)18-4)12(13,14)15/h9,16H,5-8H2,1-4H3
InChIKeyFLVKSVLGWNGUCS-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.90
Rot. Bonds7

About methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate

methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate (PubChem CID 88588175) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate.

Molecular Properties

Compound Namemethyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate
PubChem CID88588175
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Namemethyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate
SMILESCNC(CCCCC(C)C)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-9(2)7-5-6-8-11(16-3,10(17)18-4)12(13,14)15/h9,16H,5-8H2,1-4H3
InChIKeyFLVKSVLGWNGUCS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-(methylamino)cyclohexane-1-carboxylate
CID 21303779
methyl (2S,4R)-5,5,5-trifluoro-2,4-dimethyl-2-(methylamino)pentanoate
CID 134833336
Methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate
CID 21076064
Methyl 2-amino-4,4-difluoro-6-methylheptanoate
CID 57535350
Methyl 2-(4,4-difluorocyclohexyl)-2-(methylamino)acetate
CID 58137875
methyl (2S)-2-amino-4,4-difluoro-6-methylheptanoate
CID 58350216
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
4-(5-Fluoro-pentyl)-piperidine-2-carboxylic acid 2-methyl ester
CID 69472412
methyl (2S)-4,4-difluoro-2-(methylamino)heptanoate
CID 88235122

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate?
The IUPAC name of methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate (CID 88588175) is methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate.
What is the SMILES notation for methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate?
The canonical SMILES for methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate is CNC(CCCCC(C)C)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate?
The InChIKey is FLVKSVLGWNGUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-9(2)7-5-6-8-11(16-3,10(17)18-4)12(13,14)15/h9,16H,5-8H2,1-4H3.
What are the key properties of methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate?
methyl 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate 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 7-methyl-2-(methylamino)-2-(trifluoromethyl)octanoate is sourced from PubChem (CID 88588175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).