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

C9H7BrClF5N2O3 — CID 171312642

IUPAC2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1cc([N+](=O)[O-])cc(Br)c1O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6BrF5N2O3.ClH/c10-5-2-3(17(19)20)1-4(6(5)18)7(16)8(11,12)9(13,14)15;/h1-2,7,18H,16H2;1H/t7-;/m1./s1
InChIKeyCMENQKWGFZSFSO-OGFXRTJISA-N
MW401.51 g/mol
LogP3.68
Rot. Bonds3

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

2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride (PubChem CID 171312642) has the molecular formula C9H7BrClF5N2O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
PubChem CID171312642
Molecular FormulaC9H7BrClF5N2O3
Molecular Weight401.51 g/mol
Exact Mass399.92
IUPAC Name2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1cc([N+](=O)[O-])cc(Br)c1O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6BrF5N2O3.ClH/c10-5-2-3(17(19)20)1-4(6(5)18)7(16)8(11,12)9(13,14)15;/h1-2,7,18H,16H2;1H/t7-;/m1./s1
InChIKeyCMENQKWGFZSFSO-OGFXRTJISA-N
XLogP3.68
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.68
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-2,2-dimethylpropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171244074
2-[(1R)-1-amino-3,3,3-trifluoropropyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213288
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232884
methyl (3R)-3-amino-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244060
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171213284
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264978
2-[(S)-amino(cyclopentyl)methyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171232917
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-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-6-bromo-4-nitrophenol;hydrochloride
CID 171264984
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol;hydrochloride
CID 171311559
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol
CID 171270646

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride (CID 171312642) is 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride is Cl.N[C@H](c1cc([N+](=O)[O-])cc(Br)c1O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride?
The InChIKey is CMENQKWGFZSFSO-OGFXRTJISA-N. The full InChI is InChI=1S/C9H6BrF5N2O3.ClH/c10-5-2-3(17(19)20)1-4(6(5)18)7(16)8(11,12)9(13,14)15;/h1-2,7,18H,16H2;1H/t7-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride?
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride has a molecular weight of 401.51 g/mol, XLogP of 3.68, 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-2,2,3,3,3-pentafluoropropyl]-6-bromo-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171312642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).