2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride

C9H9BrClF3N2O3 — CID 171213288

IUPAC2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](CC(F)(F)F)c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C9H8BrF3N2O3.ClH/c10-6-2-4(15(17)18)1-5(8(6)16)7(14)3-9(11,12)13;/h1-2,7,16H,3,14H2;1H/t7-;/m1./s1
InChIKeyDIOWKDIFWMLACA-OGFXRTJISA-N
MW365.53 g/mol
LogP3.44
Rot. Bonds3

About 2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride

2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride (PubChem CID 171213288) has the molecular formula C9H9BrClF3N2O3 and a molecular weight of 365.53 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
PubChem CID171213288
Molecular FormulaC9H9BrClF3N2O3
Molecular Weight365.53 g/mol
Exact Mass363.94
IUPAC Name2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](CC(F)(F)F)c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C9H8BrF3N2O3.ClH/c10-6-2-4(15(17)18)1-5(8(6)16)7(14)3-9(11,12)13;/h1-2,7,16H,3,14H2;1H/t7-;/m1./s1
InChIKeyDIOWKDIFWMLACA-OGFXRTJISA-N
XLogP3.44
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 53.44
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

2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol;hydrochloride
CID 171235990
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171312642
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213284
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-6-methoxy-4-nitrophenol
CID 171235989
2-[(1S)-1-amino-3-methylbut-3-enyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232927
2-bromo-6-[(1S)-1,5-diaminopentyl]-4-nitrophenol
CID 171232890
2-[(1S)-1-amino-2,2-dimethylpropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171244074
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-nitrophenol
CID 171217267
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264978
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264984
2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232917

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride (CID 171213288) is 2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride is Cl.N[C@H](CC(F)(F)F)c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride?
The InChIKey is DIOWKDIFWMLACA-OGFXRTJISA-N. The full InChI is InChI=1S/C9H8BrF3N2O3.ClH/c10-6-2-4(15(17)18)1-5(8(6)16)7(14)3-9(11,12)13;/h1-2,7,16H,3,14H2;1H/t7-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride?
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride has a molecular weight of 365.53 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171213288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).