(2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine

C14H18Br2F4N3O4P — CID 176899853

IUPAC(2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine
SMILESC[C@@H](CBr)NP(=O)(N[C@@H](C)CBr)O[C@H](c1ccc([N+](=O)[O-])c(F)c1)C(F)(F)F
InChIInChI=1S/C14H18Br2F4N3O4P/c1-8(6-15)21-28(26,22-9(2)7-16)27-13(14(18,19)20)10-3-4-12(23(24)25)11(17)5-10/h3-5,8-9,13H,6-7H2,1-2H3,(H2,21,22,26)/t8-,9-,13+/m0/s1
InChIKeyHJOXDVRKKGITCY-MWODSPESSA-N
MW559.09 g/mol
LogP5.21
Rot. Bonds10

About (2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine

(2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine (PubChem CID 176899853) has the molecular formula C14H18Br2F4N3O4P and a molecular weight of 559.09 g/mol. Its IUPAC name is (2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine
PubChem CID176899853
Molecular FormulaC14H18Br2F4N3O4P
Molecular Weight559.09 g/mol
Exact Mass556.93
IUPAC Name(2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine
SMILESC[C@@H](CBr)NP(=O)(N[C@@H](C)CBr)O[C@H](c1ccc([N+](=O)[O-])c(F)c1)C(F)(F)F
InChIInChI=1S/C14H18Br2F4N3O4P/c1-8(6-15)21-28(26,22-9(2)7-16)27-13(14(18,19)20)10-3-4-12(23(24)25)11(17)5-10/h3-5,8-9,13H,6-7H2,1-2H3,(H2,21,22,26)/t8-,9-,13+/m0/s1
InChIKeyHJOXDVRKKGITCY-MWODSPESSA-N
XLogP5.21
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.09
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine?
The IUPAC name of (2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine (CID 176899853) is (2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine.
What is the SMILES notation for (2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine?
The canonical SMILES for (2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine is C[C@@H](CBr)NP(=O)(N[C@@H](C)CBr)O[C@H](c1ccc([N+](=O)[O-])c(F)c1)C(F)(F)F.
What is the InChIKey of (2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine?
The InChIKey is HJOXDVRKKGITCY-MWODSPESSA-N. The full InChI is InChI=1S/C14H18Br2F4N3O4P/c1-8(6-15)21-28(26,22-9(2)7-16)27-13(14(18,19)20)10-3-4-12(23(24)25)11(17)5-10/h3-5,8-9,13H,6-7H2,1-2H3,(H2,21,22,26)/t8-,9-,13+/m0/s1.
What are the key properties of (2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine?
(2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine has a molecular weight of 559.09 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-bromo-N-[[[(2S)-1-bromopropan-2-yl]amino]-[(1R)-2,2,2-trifluoro-1-(3-fluoro-4-nitrophenyl)ethoxy]phosphoryl]propan-2-amine is sourced from PubChem (CID 176899853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).