2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C18H16F2N8O10S2 — CID 21343159

IUPAC2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCCCNc1nc(F)nc(Nc2cc(S(=O)(=O)O)c(Nc3cc(F)c([N+](=O)[O-])cc3[N+](=O)[O-])cc2S(=O)(=O)O)n1
InChIInChI=1S/C18H16F2N8O10S2/c1-2-3-21-17-24-16(20)25-18(26-17)23-11-6-14(39(33,34)35)10(5-15(11)40(36,37)38)22-9-4-8(19)12(27(29)30)7-13(9)28(31)32/h4-7,22H,2-3H2,1H3,(H,33,34,35)(H,36,37,38)(H2,21,23,24,25,26)
InChIKeyZBBLANZKYWTTHK-UHFFFAOYSA-N
MW606.50 g/mol
LogP2.77
Rot. Bonds11

About 2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 21343159) has the molecular formula C18H16F2N8O10S2 and a molecular weight of 606.50 g/mol. Its IUPAC name is 2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
PubChem CID21343159
Molecular FormulaC18H16F2N8O10S2
Molecular Weight606.50 g/mol
Exact Mass606.04
IUPAC Name2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCCCNc1nc(F)nc(Nc2cc(S(=O)(=O)O)c(Nc3cc(F)c([N+](=O)[O-])cc3[N+](=O)[O-])cc2S(=O)(=O)O)n1
InChIInChI=1S/C18H16F2N8O10S2/c1-2-3-21-17-24-16(20)25-18(26-17)23-11-6-14(39(33,34)35)10(5-15(11)40(36,37)38)22-9-4-8(19)12(27(29)30)7-13(9)28(31)32/h4-7,22H,2-3H2,1H3,(H,33,34,35)(H,36,37,38)(H2,21,23,24,25,26)
InChIKeyZBBLANZKYWTTHK-UHFFFAOYSA-N
XLogP2.77
TPSA269.78 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.50
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-fluoro-6-[3-(5-fluoro-2,4-dinitroanilino)-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-(methylamino)benzene-1,4-disulfonic acid
CID 21343150
4-(5-fluoro-4-methyl-2-nitroanilino)-2,5-dimethylbenzenesulfonic acid
CID 21343205
2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 143554176
2-amino-4-fluoro-5-nitrobenzenesulfonic acid
CID 22766368
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
N-(2,4-difluoro-5-nitrophenyl)propane-1-sulfonamide
CID 60731623
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
5-fluoro-2-nitro-N-propylaniline
CID 50987928
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 23532450

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 21343159) is 2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is CCCNc1nc(F)nc(Nc2cc(S(=O)(=O)O)c(Nc3cc(F)c([N+](=O)[O-])cc3[N+](=O)[O-])cc2S(=O)(=O)O)n1.
What is the InChIKey of 2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The InChIKey is ZBBLANZKYWTTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N8O10S2/c1-2-3-21-17-24-16(20)25-18(26-17)23-11-6-14(39(33,34)35)10(5-15(11)40(36,37)38)22-9-4-8(19)12(27(29)30)7-13(9)28(31)32/h4-7,22H,2-3H2,1H3,(H,33,34,35)(H,36,37,38)(H2,21,23,24,25,26).
What are the key properties of 2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 606.50 g/mol, XLogP of 2.77, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2,4-dinitroanilino)-5-[[4-fluoro-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 21343159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).