2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid

C16H22F3NO3 — CID 69268098

IUPAC2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
SMILESCCC(CCc1ccc(OC(F)(F)F)cc1)CC(CN)C(=O)O
InChIInChI=1S/C16H22F3NO3/c1-2-11(9-13(10-20)15(21)22)3-4-12-5-7-14(8-6-12)23-16(17,18)19/h5-8,11,13H,2-4,9-10,20H2,1H3,(H,21,22)
InChIKeyRRSNLDCIQHHBSM-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.59
Rot. Bonds9

About 2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid

2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid (PubChem CID 69268098) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
PubChem CID69268098
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid
SMILESCCC(CCc1ccc(OC(F)(F)F)cc1)CC(CN)C(=O)O
InChIInChI=1S/C16H22F3NO3/c1-2-11(9-13(10-20)15(21)22)3-4-12-5-7-14(8-6-12)23-16(17,18)19/h5-8,11,13H,2-4,9-10,20H2,1H3,(H,21,22)
InChIKeyRRSNLDCIQHHBSM-UHFFFAOYSA-N
XLogP3.59
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]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)-6-[3,5-bis(trifluoromethoxy)phenyl]-4-ethylhexanoic acid
CID 87760722
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 69267994
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
2-(aminomethyl)-7-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919
2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid
CID 69268808
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
CID 69269231
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87761005

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid (CID 69268098) is 2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid is CCC(CCc1ccc(OC(F)(F)F)cc1)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid?
The InChIKey is RRSNLDCIQHHBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-2-11(9-13(10-20)15(21)22)3-4-12-5-7-14(8-6-12)23-16(17,18)19/h5-8,11,13H,2-4,9-10,20H2,1H3,(H,21,22).
What are the key properties of 2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid?
2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid has a molecular weight of 333.35 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-ethyl-6-[4-(trifluoromethoxy)phenyl]hexanoic acid is sourced from PubChem (CID 69268098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).