5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol

C20H27FN4O4 — CID 118446271

IUPAC5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol
SMILESCNc1ccc(/N=N/c2ccc(N(C)CC(F)C(O)C(O)C(O)CO)cc2)cc1
InChIInChI=1S/C20H27FN4O4/c1-22-13-3-5-14(6-4-13)23-24-15-7-9-16(10-8-15)25(2)11-17(21)19(28)20(29)18(27)12-26/h3-10,17-20,22,26-29H,11-12H2,1-2H3/b24-23+
InChIKeyLJMLZDHXKYVVNM-WCWDXBQESA-N
MW406.46 g/mol
LogP1.99
Rot. Bonds10

About 5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol

5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol (PubChem CID 118446271) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is 5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol
PubChem CID118446271
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol
SMILESCNc1ccc(/N=N/c2ccc(N(C)CC(F)C(O)C(O)C(O)CO)cc2)cc1
InChIInChI=1S/C20H27FN4O4/c1-22-13-3-5-14(6-4-13)23-24-15-7-9-16(10-8-15)25(2)11-17(21)19(28)20(29)18(27)12-26/h3-10,17-20,22,26-29H,11-12H2,1-2H3/b24-23+
InChIKeyLJMLZDHXKYVVNM-WCWDXBQESA-N
XLogP1.99
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol?
The IUPAC name of 5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol (CID 118446271) is 5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol.
What is the SMILES notation for 5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol?
The canonical SMILES for 5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol is CNc1ccc(/N=N/c2ccc(N(C)CC(F)C(O)C(O)C(O)CO)cc2)cc1.
What is the InChIKey of 5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol?
The InChIKey is LJMLZDHXKYVVNM-WCWDXBQESA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-22-13-3-5-14(6-4-13)23-24-15-7-9-16(10-8-15)25(2)11-17(21)19(28)20(29)18(27)12-26/h3-10,17-20,22,26-29H,11-12H2,1-2H3/b24-23+.
What are the key properties of 5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol?
5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol has a molecular weight of 406.46 g/mol, XLogP of 1.99, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol is sourced from PubChem (CID 118446271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).