methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate

C15H20F3NO2 — CID 116535531

IUPACmethyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate
SMILESCOC(=O)C(C)(CCCC(F)(F)F)Nc1ccc(C)cc1
InChIInChI=1S/C15H20F3NO2/c1-11-5-7-12(8-6-11)19-14(2,13(20)21-3)9-4-10-15(16,17)18/h5-8,19H,4,9-10H2,1-3H3
InChIKeyGJBREZCWIAUFBI-UHFFFAOYSA-N
MW303.32 g/mol
LogP4.07
Rot. Bonds6

About methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate

methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate (PubChem CID 116535531) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate.

Molecular Properties

Compound Namemethyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate
PubChem CID116535531
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Namemethyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate
SMILESCOC(=O)C(C)(CCCC(F)(F)F)Nc1ccc(C)cc1
InChIInChI=1S/C15H20F3NO2/c1-11-5-7-12(8-6-11)19-14(2,13(20)21-3)9-4-10-15(16,17)18/h5-8,19H,4,9-10H2,1-3H3
InChIKeyGJBREZCWIAUFBI-UHFFFAOYSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate
CID 116535546
methyl 2-methyl-2-(4-methylanilino)hex-5-enoate
CID 113437919
ethyl 2-methyl-2-(4-methylanilino)pentanoate
CID 54889848
methyl 2-anilino-2-methyloctanoate
CID 54890030
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
6,6,6-trifluoro-2-(3-fluoro-5-methylanilino)-2-methylhexanamide
CID 116535507
methyl 2-methyl-2-(3-methylanilino)octanoate
CID 63524625
methyl 2-ethyl-2-(4-methylanilino)butanoate
CID 54889628
methyl 2-(ethylamino)-2-methyl-6-(4,4,4-trifluorobutoxy)hexanoate
CID 82783283
ethyl 2-anilino-2-methylheptanoate
CID 80558019
methyl 2-(4-fluoroanilino)-2-(4-methylphenyl)propanoate
CID 60992217
(3-methoxy-3-methylbutyl) 3-(4-methylanilino)propanoate
CID 106666213

Frequently Asked Questions

What is the IUPAC name of methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate?
The IUPAC name of methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate (CID 116535531) is methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate.
What is the SMILES notation for methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate?
The canonical SMILES for methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate is COC(=O)C(C)(CCCC(F)(F)F)Nc1ccc(C)cc1.
What is the InChIKey of methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate?
The InChIKey is GJBREZCWIAUFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-11-5-7-12(8-6-11)19-14(2,13(20)21-3)9-4-10-15(16,17)18/h5-8,19H,4,9-10H2,1-3H3.
What are the key properties of methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate?
methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate has a molecular weight of 303.32 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate is sourced from PubChem (CID 116535531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).