2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid

C15H20F3NO2 — CID 11738208

IUPAC2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid
SMILESCC(CC(CN)C(=O)O)C(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO2/c1-9(7-11(8-19)14(20)21)10(2)12-5-3-4-6-13(12)15(16,17)18/h3-6,9-11H,7-8,19H2,1-2H3,(H,20,21)
InChIKeyXOECHZJEVYDOBJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.49
Rot. Bonds6

About 2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid

2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 11738208) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID11738208
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid
SMILESCC(CC(CN)C(=O)O)C(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO2/c1-9(7-11(8-19)14(20)21)10(2)12-5-3-4-6-13(12)15(16,17)18/h3-6,9-11H,7-8,19H2,1-2H3,(H,20,21)
InChIKeyXOECHZJEVYDOBJ-UHFFFAOYSA-N
XLogP3.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69266892
2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid
CID 69268100
2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid
CID 87759668
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69270720
2-(aminomethyl)-4-(2-hydroxyphenyl)pentanoic acid
CID 69269941
2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid
CID 69267988
2-(aminomethyl)-5-(2,4-diethoxyphenyl)-4-methylhexanoic acid
CID 69268119
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
2-(aminomethyl)-6-[2,3-bis(trifluoromethyl)phenyl]-4-ethylhexanoic acid
CID 87760653
2-(aminomethyl)-5-[3,5-bis(trifluoromethoxy)phenyl]-4-methylhexanoic acid
CID 87760462

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid (CID 11738208) is 2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid is CC(CC(CN)C(=O)O)C(C)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is XOECHZJEVYDOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-9(7-11(8-19)14(20)21)10(2)12-5-3-4-6-13(12)15(16,17)18/h3-6,9-11H,7-8,19H2,1-2H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid?
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 303.32 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 11738208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).