methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate

C15H20F3NO2 — CID 116535546

IUPACmethyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate
SMILESCOC(=O)C(C)(CCCC(F)(F)F)Nc1cccc(C)c1
InChIInChI=1S/C15H20F3NO2/c1-11-6-4-7-12(10-11)19-14(2,13(20)21-3)8-5-9-15(16,17)18/h4,6-7,10,19H,5,8-9H2,1-3H3
InChIKeyVRYXHCSMWBURPS-UHFFFAOYSA-N
MW303.32 g/mol
LogP4.07
Rot. Bonds6

About methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate

methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate (PubChem CID 116535546) 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-(3-methylanilino)hexanoate.

Molecular Properties

Compound Namemethyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate
PubChem CID116535546
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Namemethyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate
SMILESCOC(=O)C(C)(CCCC(F)(F)F)Nc1cccc(C)c1
InChIInChI=1S/C15H20F3NO2/c1-11-6-4-7-12(10-11)19-14(2,13(20)21-3)8-5-9-15(16,17)18/h4,6-7,10,19H,5,8-9H2,1-3H3
InChIKeyVRYXHCSMWBURPS-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

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Related Compounds

methyl 2-methyl-2-(3-methylanilino)octanoate
CID 63524625
methyl 6,6,6-trifluoro-2-methyl-2-(4-methylanilino)hexanoate
CID 116535531
methyl 3-methoxy-2-methyl-2-(3-methylanilino)propanoate
CID 62535893
methyl 4-methoxy-2,4-dimethyl-2-(3-methylanilino)pentanoate
CID 60994642
2-methyl-2-(3-methylanilino)nonanoic acid
CID 60994073
methyl 2-anilino-2-methyloctanoate
CID 54890030
methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate
CID 60993424
methyl 2-(3-chloroanilino)-2-methylbutanoate
CID 60990615
ethyl 2-(3-methylanilino)-2-propylpentanoate
CID 63525337
methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate
CID 60994076
ethyl 2-(3-fluoroanilino)-2-methylpentanoate
CID 54890603
2-methyl-2-(3-methylanilino)-4-phenylbutanamide
CID 61005082

Frequently Asked Questions

What is the IUPAC name of methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate?
The IUPAC name of methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate (CID 116535546) is methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate.
What is the SMILES notation for methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate?
The canonical SMILES for methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate is COC(=O)C(C)(CCCC(F)(F)F)Nc1cccc(C)c1.
What is the InChIKey of methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate?
The InChIKey is VRYXHCSMWBURPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-11-6-4-7-12(10-11)19-14(2,13(20)21-3)8-5-9-15(16,17)18/h4,6-7,10,19H,5,8-9H2,1-3H3.
What are the key properties of methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate?
methyl 6,6,6-trifluoro-2-methyl-2-(3-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-(3-methylanilino)hexanoate is sourced from PubChem (CID 116535546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).