4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine

C12H8F6N4S — CID 71391291

IUPAC4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine
SMILESNc1c(N)c(F)c(Sc2c(F)c(N)c(N)c(F)c2F)c(F)c1F
InChIInChI=1S/C12H8F6N4S/c13-1-3(15)11(5(17)9(21)7(1)19)23-12-4(16)2(14)8(20)10(22)6(12)18/h19-22H2
InChIKeyGFYHQVWRPDYNNV-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.00
Rot. Bonds2

About 4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine

4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine (PubChem CID 71391291) has the molecular formula C12H8F6N4S and a molecular weight of 354.28 g/mol. Its IUPAC name is 4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine
PubChem CID71391291
Molecular FormulaC12H8F6N4S
Molecular Weight354.28 g/mol
Exact Mass354.04
IUPAC Name4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine
SMILESNc1c(N)c(F)c(Sc2c(F)c(N)c(N)c(F)c2F)c(F)c1F
InChIInChI=1S/C12H8F6N4S/c13-1-3(15)11(5(17)9(21)7(1)19)23-12-4(16)2(14)8(20)10(22)6(12)18/h19-22H2
InChIKeyGFYHQVWRPDYNNV-UHFFFAOYSA-N
XLogP3.00
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine?
The IUPAC name of 4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine (CID 71391291) is 4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine.
What is the SMILES notation for 4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine?
The canonical SMILES for 4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine is Nc1c(N)c(F)c(Sc2c(F)c(N)c(N)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine?
The InChIKey is GFYHQVWRPDYNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N4S/c13-1-3(15)11(5(17)9(21)7(1)19)23-12-4(16)2(14)8(20)10(22)6(12)18/h19-22H2.
What are the key properties of 4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine?
4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine has a molecular weight of 354.28 g/mol, XLogP of 3.00, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diamino-2,5,6-trifluorophenyl)sulfanyl-3,5,6-trifluorobenzene-1,2-diamine is sourced from PubChem (CID 71391291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).