2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride

C8H8ClF4NO — CID 171245844

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride
SMILESCl.N[C@@H](c1cccc(F)c1O)C(F)(F)F
InChIInChI=1S/C8H7F4NO.ClH/c9-5-3-1-2-4(6(5)14)7(13)8(10,11)12;/h1-3,7,14H,13H2;1H/t7-;/m0./s1
InChIKeyMPLFYLPTKFSYLV-FJXQXJEOSA-N
MW245.60 g/mol
LogP2.52
Rot. Bonds1

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride (PubChem CID 171245844) has the molecular formula C8H8ClF4NO and a molecular weight of 245.60 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride
PubChem CID171245844
Molecular FormulaC8H8ClF4NO
Molecular Weight245.60 g/mol
Exact Mass245.02
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride
SMILESCl.N[C@@H](c1cccc(F)c1O)C(F)(F)F
InChIInChI=1S/C8H7F4NO.ClH/c9-5-3-1-2-4(6(5)14)7(13)8(10,11)12;/h1-3,7,14H,13H2;1H/t7-;/m0./s1
InChIKeyMPLFYLPTKFSYLV-FJXQXJEOSA-N
XLogP2.52
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.60
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-difluorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 75480584
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluorophenol;hydrochloride
CID 171245849
2,2,2-trifluoro-1-(3-fluoro-2-methylphenyl)ethanamine;hydrochloride
CID 166403152
2-(1-amino-2,2,2-trifluoroethyl)phenol;hydrochloride
CID 118797641
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol;hydrochloride
CID 73424692
2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride
CID 171218427
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
2-(1-amino-2-methylpropyl)-6-fluorophenol
CID 55294236
1-[3-(difluoromethyl)-2-fluorophenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 169321688
4-(1-amino-2,2,2-trifluoroethyl)benzene-1,2,3-triol
CID 130059147
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
CID 171239132

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride (CID 171245844) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride is Cl.N[C@@H](c1cccc(F)c1O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride?
The InChIKey is MPLFYLPTKFSYLV-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H7F4NO.ClH/c9-5-3-1-2-4(6(5)14)7(13)8(10,11)12;/h1-3,7,14H,13H2;1H/t7-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride has a molecular weight of 245.60 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-fluorophenol;hydrochloride is sourced from PubChem (CID 171245844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).