1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene

C15H12BrFN2O4 — CID 139185321

IUPAC1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene
SMILESO=[N+]([O-])C[C@H](c1ccc(Br)cc1)[C@](F)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H12BrFN2O4/c16-13-8-6-11(7-9-13)14(10-18(20)21)15(17,19(22)23)12-4-2-1-3-5-12/h1-9,14H,10H2/t14-,15+/m1/s1
InChIKeyLMFMWKUNOIXMHX-CABCVRRESA-N
MW383.17 g/mol
LogP3.91
Rot. Bonds6

About 1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene

1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene (PubChem CID 139185321) has the molecular formula C15H12BrFN2O4 and a molecular weight of 383.17 g/mol. Its IUPAC name is 1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene
PubChem CID139185321
Molecular FormulaC15H12BrFN2O4
Molecular Weight383.17 g/mol
Exact Mass382.00
IUPAC Name1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene
SMILESO=[N+]([O-])C[C@H](c1ccc(Br)cc1)[C@](F)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H12BrFN2O4/c16-13-8-6-11(7-9-13)14(10-18(20)21)15(17,19(22)23)12-4-2-1-3-5-12/h1-9,14H,10H2/t14-,15+/m1/s1
InChIKeyLMFMWKUNOIXMHX-CABCVRRESA-N
XLogP3.91
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.17
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

1-Bromo-4-[fluoro(nitro)methyl]benzene
CID 11299267
1-Bromo-4-(1-nitropropan-2-yl)benzene
CID 13700067
1-bromo-4-[(1R,2S)-2-nitrocyclopropyl]benzene
CID 58148779
1-Bromo-4-(1-nitroethyl)benzene
CID 88995259
1-Bromo-2-fluoro-3-[nitroso(phenyl)methyl]benzene
CID 123555460
1-Bromo-4-(1,1-difluoro-3-nitropropan-2-yl)benzene
CID 156891322
4-Bromo-2-fluoro-1-(nitromethyl)benzene
CID 165974220
1-Bromo-4-(1-nitrobutan-2-yl)benzene
CID 12064953
1-bromo-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene
CID 25111171
1-bromo-2-[(2R,3R)-1,3-dinitropentan-2-yl]benzene
CID 25172527
1-Bromo-4-(1,3-dinitrobutan-2-yl)benzene
CID 76415825
[(1S,2R)-1,3-dinitro-1-phenylpropan-2-yl]benzene
CID 92146851

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene (CID 139185321) is 1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene is O=[N+]([O-])C[C@H](c1ccc(Br)cc1)[C@](F)(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene?
The InChIKey is LMFMWKUNOIXMHX-CABCVRRESA-N. The full InChI is InChI=1S/C15H12BrFN2O4/c16-13-8-6-11(7-9-13)14(10-18(20)21)15(17,19(22)23)12-4-2-1-3-5-12/h1-9,14H,10H2/t14-,15+/m1/s1.
What are the key properties of 1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene?
1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene has a molecular weight of 383.17 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(1S,2S)-1-fluoro-1,3-dinitro-1-phenylpropan-2-yl]benzene is sourced from PubChem (CID 139185321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).