2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol

C13H18F3NO2 — CID 171210157

IUPAC2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
SMILESCC(C)CC[C@@H](N)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C13H18F3NO2/c1-8(2)3-5-11(17)10-7-9(4-6-12(10)18)19-13(14,15)16/h4,6-8,11,18H,3,5,17H2,1-2H3/t11-/m1/s1
InChIKeyUTXYNGKWXHYMJQ-LLVKDONJSA-N
MW277.29 g/mol
LogP3.73
Rot. Bonds5

About 2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol

2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol (PubChem CID 171210157) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
PubChem CID171210157
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
SMILESCC(C)CC[C@@H](N)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C13H18F3NO2/c1-8(2)3-5-11(17)10-7-9(4-6-12(10)18)19-13(14,15)16/h4,6-8,11,18H,3,5,17H2,1-2H3/t11-/m1/s1
InChIKeyUTXYNGKWXHYMJQ-LLVKDONJSA-N
XLogP3.73
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol 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-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-4-(trifluoromethoxy)phenol
CID 171210135
2-[(1R)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171210164
2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171229770
(1R)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]-4-methylpentan-1-amine
CID 171216263
2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210167
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210154
2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210124
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
CID 171243087
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
CID 171264165
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol
CID 171214035

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol?
The IUPAC name of 2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol (CID 171210157) is 2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol is CC(C)CC[C@@H](N)c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of 2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol?
The InChIKey is UTXYNGKWXHYMJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-8(2)3-5-11(17)10-7-9(4-6-12(10)18)19-13(14,15)16/h4,6-8,11,18H,3,5,17H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol?
2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol has a molecular weight of 277.29 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol is sourced from PubChem (CID 171210157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).