(4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

C12H12F6N4O5-2 — CID 20834114

IUPAC(4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESC/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\Nc1ccc(N([O-])[O-])cc1N(O)O
InChIInChI=1S/C12H12F6N4O5/c1-6(5-10(23,11(13,14)15)12(16,17)18)19-20-8-3-2-7(21(24)25)4-9(8)22(26)27/h2-4,20,23,26-27H,5H2,1H3/q-2/b19-6+
InChIKeyMGAMROFMMREBNI-KPSZGOFPSA-N
MW406.24 g/mol
LogP3.11
Rot. Bonds6

About (4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol

(4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (PubChem CID 20834114) has the molecular formula C12H12F6N4O5-2 and a molecular weight of 406.24 g/mol. Its IUPAC name is (4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name(4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
PubChem CID20834114
Molecular FormulaC12H12F6N4O5-2
Molecular Weight406.24 g/mol
Exact Mass406.07
IUPAC Name(4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESC/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\Nc1ccc(N([O-])[O-])cc1N(O)O
InChIInChI=1S/C12H12F6N4O5/c1-6(5-10(23,11(13,14)15)12(16,17)18)19-20-8-3-2-7(21(24)25)4-9(8)22(26)27/h2-4,20,23,26-27H,5H2,1H3/q-2/b19-6+
InChIKeyMGAMROFMMREBNI-KPSZGOFPSA-N
XLogP3.11
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 163154528
N-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]-2,2,2-trifluoroacetamide
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N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide
CID 21157423
2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine
CID 163138273
2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 20831252
N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine
CID 135801134
N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
CID 91970173
4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163164042
N-[5-acetamido-2-(dihydroxyamino)-4-(dioxidoamino)phenyl]acetamide
CID 163164522
4-[(1R,2S)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]ethyl]phenyl]ethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163166263
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The IUPAC name of (4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol (CID 20834114) is (4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for (4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for (4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\Nc1ccc(N([O-])[O-])cc1N(O)O.
What is the InChIKey of (4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
The InChIKey is MGAMROFMMREBNI-KPSZGOFPSA-N. The full InChI is InChI=1S/C12H12F6N4O5/c1-6(5-10(23,11(13,14)15)12(16,17)18)19-20-8-3-2-7(21(24)25)4-9(8)22(26)27/h2-4,20,23,26-27H,5H2,1H3/q-2/b19-6+.
What are the key properties of (4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol?
(4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 406.24 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 20834114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).