2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid

C14H18F3NO2 — CID 11219971

IUPAC2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid
SMILESCCC(Cc1cc(F)cc(F)c1F)CC(CN)C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-2-8(4-10(7-18)14(19)20)3-9-5-11(15)6-12(16)13(9)17/h5-6,8,10H,2-4,7,18H2,1H3,(H,19,20)
InChIKeyQDCMAIHFOVKFGQ-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.72
Rot. Bonds7

About 2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid

2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid (PubChem CID 11219971) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid
PubChem CID11219971
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid
SMILESCCC(Cc1cc(F)cc(F)c1F)CC(CN)C(=O)O
InChIInChI=1S/C14H18F3NO2/c1-2-8(4-10(7-18)14(19)20)3-9-5-11(15)6-12(16)13(9)17/h5-6,8,10H,2-4,7,18H2,1H3,(H,19,20)
InChIKeyQDCMAIHFOVKFGQ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-4-[(2,3,5-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-[(2,4,6-trifluorophenyl)methyl]hexanoic acid
CID 69267954
2-[(2,3,5-trifluorophenyl)methyl]butanamide
CID 174865595
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-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
CID 87759622
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid
CID 167414677
2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid
CID 69269835
methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate
CID 62812084
2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
CID 69268670
2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
CID 87760829
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 87759979

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid (CID 11219971) is 2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid is CCC(Cc1cc(F)cc(F)c1F)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid?
The InChIKey is QDCMAIHFOVKFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-2-8(4-10(7-18)14(19)20)3-9-5-11(15)6-12(16)13(9)17/h5-6,8,10H,2-4,7,18H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid?
2-(aminomethyl)-4-[(2,3,5-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-[(2,3,5-trifluorophenyl)methyl]hexanoic acid is sourced from PubChem (CID 11219971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).