methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate

C15H20F3NO2 — CID 106509037

IUPACmethyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate
SMILESCOC(=O)C(CN)(CCCC(F)(F)F)c1ccccc1C
InChIInChI=1S/C15H20F3NO2/c1-11-6-3-4-7-12(11)14(10-19,13(20)21-2)8-5-9-15(16,17)18/h3-4,6-7H,5,8-10,19H2,1-2H3
InChIKeyRJVQBENXDHDOIS-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.10
Rot. Bonds6

About methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate

methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate (PubChem CID 106509037) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate
PubChem CID106509037
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Namemethyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate
SMILESCOC(=O)C(CN)(CCCC(F)(F)F)c1ccccc1C
InChIInChI=1S/C15H20F3NO2/c1-11-6-3-4-7-12(11)14(10-19,13(20)21-2)8-5-9-15(16,17)18/h3-4,6-7H,5,8-10,19H2,1-2H3
InChIKeyRJVQBENXDHDOIS-UHFFFAOYSA-N
XLogP3.10
TPSA52.32 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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate
CID 106509046
methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
CID 106509042
methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate
CID 106509032
2-(aminomethyl)-5,5,5-trifluoro-2-(2-methylphenyl)pentanoic acid
CID 106509167
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
2-(aminomethyl)-2-(2-methylphenyl)hexanoic acid
CID 106509081
methyl 2-(aminomethyl)-3-fluoro-2-(2-hydroxyphenyl)propanoate
CID 105484464
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate
CID 106509013
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-6-hydroxyhexanoate
CID 106490555
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate?
The IUPAC name of methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate (CID 106509037) is methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate?
The canonical SMILES for methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate is COC(=O)C(CN)(CCCC(F)(F)F)c1ccccc1C.
What is the InChIKey of methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate?
The InChIKey is RJVQBENXDHDOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-11-6-3-4-7-12(11)14(10-19,13(20)21-2)8-5-9-15(16,17)18/h3-4,6-7H,5,8-10,19H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate?
methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate has a molecular weight of 303.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate is sourced from PubChem (CID 106509037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).