2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid

C14H18F3NO2 — CID 69267954

IUPAC2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid
SMILESCCC(Cc1c(F)cc(F)cc1F)CC(CN)C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-2-8(3-9(7-18)14(19)20)4-11-12(16)5-10(15)6-13(11)17/h5-6,8-9H,2-4,7,18H2,1H3,(H,19,20)
InChIKeyUMICOIJFCXARON-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.72
Rot. Bonds7

About 2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid

2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid (PubChem CID 69267954) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid
PubChem CID69267954
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid
SMILESCCC(Cc1c(F)cc(F)cc1F)CC(CN)C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-2-8(3-9(7-18)14(19)20)4-11-12(16)5-10(15)6-13(11)17/h5-6,8-9H,2-4,7,18H2,1H3,(H,19,20)
InChIKeyUMICOIJFCXARON-UHFFFAOYSA-N
XLogP2.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid 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

2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid
CID 11219971
2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
CID 87759622
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid
CID 69269835
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid
CID 69269632
2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
CID 69268670
2-(aminomethyl)-7-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919
2-(aminomethyl)-4-(2-fluorophenyl)hexanoic acid
CID 69267183
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid (CID 69267954) is 2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid is CCC(Cc1c(F)cc(F)cc1F)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid?
The InChIKey is UMICOIJFCXARON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-2-8(3-9(7-18)14(19)20)4-11-12(16)5-10(15)6-13(11)17/h5-6,8-9H,2-4,7,18H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid?
2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid has a molecular weight of 289.30 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid is sourced from PubChem (CID 69267954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).