1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide

C12H8F11N3O6 — CID 163163342

IUPAC1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide
SMILESO=C(Nc1ccc([NH+]([O-])O)cc1[NH+]([O-])O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F11N3O6/c13-8(10(16,17)18,32-12(22,23)9(14,15)11(19,20)21)7(27)24-5-2-1-4(25(28)29)3-6(5)26(30)31/h1-3,25-26,28,30H,(H,24,27)/t8-/m1/s1
InChIKeyRTPKKQABCCDJLI-MRVPVSSYSA-N
MW499.19 g/mol
LogP1.47
Rot. Bonds7

About 1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide

1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide (PubChem CID 163163342) has the molecular formula C12H8F11N3O6 and a molecular weight of 499.19 g/mol. Its IUPAC name is 1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide.

Molecular Properties

Compound Name1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide
PubChem CID163163342
Molecular FormulaC12H8F11N3O6
Molecular Weight499.19 g/mol
Exact Mass499.02
IUPAC Name1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide
SMILESO=C(Nc1ccc([NH+]([O-])O)cc1[NH+]([O-])O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H8F11N3O6/c13-8(10(16,17)18,32-12(22,23)9(14,15)11(19,20)21)7(27)24-5-2-1-4(25(28)29)3-6(5)26(30)31/h1-3,25-26,28,30H,(H,24,27)/t8-/m1/s1
InChIKeyRTPKKQABCCDJLI-MRVPVSSYSA-N
XLogP1.47
TPSA133.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.19
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]oxybenzeneamine oxide
CID 163153992
3-bromo-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-N-hydroxybenzeneamine oxide
CID 163141219
(2R)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(2-phenylphenyl)propanamide
CID 92904968
(2R)-N-(3,4-dimethylphenyl)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanamide
CID 163178934
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(2,4,6-trichlorophenyl)propanamide
CID 71672259
5-chloro-2-[[2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]-N-hydroxybenzeneamine oxide
CID 163154723
(2S)-2,3,3,3-tetrafluoro-N-(2-fluorophenyl)-2-[(2R)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide
CID 163045888
(2R)-N-(2,6-dichlorophenyl)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanamide
CID 163179327
(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-methylphenyl)propanamide
CID 163155322
N-(5-chloro-2-methylphenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanamide
CID 4102745
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-[3-[hydroxy(oxido)amino]phenyl]propanamide
CID 163160634
(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-N-(3-nitrophenyl)propanamide
CID 95240724

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide?
The IUPAC name of 1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide (CID 163163342) is 1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide.
What is the SMILES notation for 1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide?
The canonical SMILES for 1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide is O=C(Nc1ccc([NH+]([O-])O)cc1[NH+]([O-])O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide?
The InChIKey is RTPKKQABCCDJLI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H8F11N3O6/c13-8(10(16,17)18,32-12(22,23)9(14,15)11(19,20)21)7(27)24-5-2-1-4(25(28)29)3-6(5)26(30)31/h1-3,25-26,28,30H,(H,24,27)/t8-/m1/s1.
What are the key properties of 1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide?
1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide has a molecular weight of 499.19 g/mol, XLogP of 1.47, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dihydroxy-4-[[(2S)-2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzene-1,3-diamine oxide is sourced from PubChem (CID 163163342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).