2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride

C8H9ClF3NO — CID 118797641

IUPAC2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
SMILESCl.NC(c1ccccc1O)C(F)(F)F
InChIInChI=1S/C8H8F3NO.ClH/c9-8(10,11)7(12)5-3-1-2-4-6(5)13;/h1-4,7,13H,12H2;1H
InChIKeyXJEMEBWDQLBNTM-UHFFFAOYSA-N
MW227.61 g/mol
LogP2.38
Rot. Bonds1

About 2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride

2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride (PubChem CID 118797641) has the molecular formula C8H9ClF3NO and a molecular weight of 227.61 g/mol. Its IUPAC name is 2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
PubChem CID118797641
Molecular FormulaC8H9ClF3NO
Molecular Weight227.61 g/mol
Exact Mass227.03
IUPAC Name2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
SMILESCl.NC(c1ccccc1O)C(F)(F)F
InChIInChI=1S/C8H8F3NO.ClH/c9-8(10,11)7(12)5-3-1-2-4-6(5)13;/h1-4,7,13H,12H2;1H
InChIKeyXJEMEBWDQLBNTM-UHFFFAOYSA-N
XLogP2.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride 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-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]phenol
CID 131473410
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]phenol;hydrochloride
CID 171161014
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride
CID 171245844
2-(1-amino-2,2,2-trifluoroethyl)aniline
CID 55273211
2-[(1R)-1-amino-2,2,2-trifluoroethyl]benzene-1,4-diol
CID 66510904
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
(1R)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171243055
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
CID 66511072

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride?
The IUPAC name of 2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride (CID 118797641) is 2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride.
What is the SMILES notation for 2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride?
The canonical SMILES for 2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride is Cl.NC(c1ccccc1O)C(F)(F)F.
What is the InChIKey of 2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride?
The InChIKey is XJEMEBWDQLBNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO.ClH/c9-8(10,11)7(12)5-3-1-2-4-6(5)13;/h1-4,7,13H,12H2;1H.
What are the key properties of 2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride?
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride has a molecular weight of 227.61 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride is sourced from PubChem (CID 118797641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).