2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine

C8H6F6N2O4S2 — CID 177446301

IUPAC2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine
SMILESNc1cc(S(=O)(=O)C(F)(F)F)c(N)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H6F6N2O4S2/c9-7(10,11)21(17,18)5-1-3(15)6(2-4(5)16)22(19,20)8(12,13)14/h1-2H,15-16H2
InChIKeyPVTFEKGUDSFQQE-UHFFFAOYSA-N
MW372.27 g/mol
LogP1.44
Rot. Bonds2

About 2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine

2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine (PubChem CID 177446301) has the molecular formula C8H6F6N2O4S2 and a molecular weight of 372.27 g/mol. Its IUPAC name is 2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine
PubChem CID177446301
Molecular FormulaC8H6F6N2O4S2
Molecular Weight372.27 g/mol
Exact Mass371.97
IUPAC Name2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine
SMILESNc1cc(S(=O)(=O)C(F)(F)F)c(N)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H6F6N2O4S2/c9-7(10,11)21(17,18)5-1-3(15)6(2-4(5)16)22(19,20)8(12,13)14/h1-2H,15-16H2
InChIKeyPVTFEKGUDSFQQE-UHFFFAOYSA-N
XLogP1.44
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine?
The IUPAC name of 2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine (CID 177446301) is 2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine.
What is the SMILES notation for 2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine?
The canonical SMILES for 2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine is Nc1cc(S(=O)(=O)C(F)(F)F)c(N)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine?
The InChIKey is PVTFEKGUDSFQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2O4S2/c9-7(10,11)21(17,18)5-1-3(15)6(2-4(5)16)22(19,20)8(12,13)14/h1-2H,15-16H2.
What are the key properties of 2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine?
2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine has a molecular weight of 372.27 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(trifluoromethylsulfonyl)benzene-1,4-diamine is sourced from PubChem (CID 177446301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).