2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride

C8H8ClF3N2O3 — CID 171245431

IUPAC2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@@H](c1cc([N+](=O)[O-])ccc1O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O3.ClH/c9-8(10,11)7(12)5-3-4(13(15)16)1-2-6(5)14;/h1-3,7,14H,12H2;1H/t7-;/m0./s1
InChIKeyWRXDYZCHCHVWQP-FJXQXJEOSA-N
MW272.61 g/mol
LogP2.28
Rot. Bonds2

About 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride

2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride (PubChem CID 171245431) has the molecular formula C8H8ClF3N2O3 and a molecular weight of 272.61 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
PubChem CID171245431
Molecular FormulaC8H8ClF3N2O3
Molecular Weight272.61 g/mol
Exact Mass272.02
IUPAC Name2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride
SMILESCl.N[C@@H](c1cc([N+](=O)[O-])ccc1O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O3.ClH/c9-8(10,11)7(12)5-3-4(13(15)16)1-2-6(5)14;/h1-3,7,14H,12H2;1H/t7-;/m0./s1
InChIKeyWRXDYZCHCHVWQP-FJXQXJEOSA-N
XLogP2.28
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.61
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2,2,2-trifluoro-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 66511161
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol
CID 171217267
2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
CID 171312782
2-[(1S)-1-aminoprop-2-enyl]-4-nitrophenol
CID 130614433
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
CID 131546874
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
2-[(1R)-1-amino-2,2,2-trifluoroethyl]benzene-1,4-diol
CID 66510904
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride (CID 171245431) is 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride is Cl.N[C@@H](c1cc([N+](=O)[O-])ccc1O)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride?
The InChIKey is WRXDYZCHCHVWQP-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H7F3N2O3.ClH/c9-8(10,11)7(12)5-3-4(13(15)16)1-2-6(5)14;/h1-3,7,14H,12H2;1H/t7-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride?
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride has a molecular weight of 272.61 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171245431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).