bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone

C13H4F8N2O — CID 18365778

IUPACbis(4-amino-2,3,5,6-tetrafluorophenyl)methanone
SMILESNc1c(F)c(F)c(C(=O)c2c(F)c(F)c(N)c(F)c2F)c(F)c1F
InChIInChI=1S/C13H4F8N2O/c14-3-1(4(15)8(19)11(22)7(3)18)13(24)2-5(16)9(20)12(23)10(21)6(2)17/h22-23H2
InChIKeyWCIQLLFUGPIURI-UHFFFAOYSA-N
MW356.17 g/mol
LogP3.19
Rot. Bonds2

About bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone

bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone (PubChem CID 18365778) has the molecular formula C13H4F8N2O and a molecular weight of 356.17 g/mol. Its IUPAC name is bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone.

Molecular Properties

Compound Namebis(4-amino-2,3,5,6-tetrafluorophenyl)methanone
PubChem CID18365778
Molecular FormulaC13H4F8N2O
Molecular Weight356.17 g/mol
Exact Mass356.02
IUPAC Namebis(4-amino-2,3,5,6-tetrafluorophenyl)methanone
SMILESNc1c(F)c(F)c(C(=O)c2c(F)c(F)c(N)c(F)c2F)c(F)c1F
InChIInChI=1S/C13H4F8N2O/c14-3-1(4(15)8(19)11(22)7(3)18)13(24)2-5(16)9(20)12(23)10(21)6(2)17/h22-23H2
InChIKeyWCIQLLFUGPIURI-UHFFFAOYSA-N
XLogP3.19
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone?
The IUPAC name of bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone (CID 18365778) is bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone.
What is the SMILES notation for bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone?
The canonical SMILES for bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone is Nc1c(F)c(F)c(C(=O)c2c(F)c(F)c(N)c(F)c2F)c(F)c1F.
What is the InChIKey of bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone?
The InChIKey is WCIQLLFUGPIURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F8N2O/c14-3-1(4(15)8(19)11(22)7(3)18)13(24)2-5(16)9(20)12(23)10(21)6(2)17/h22-23H2.
What are the key properties of bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone?
bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone has a molecular weight of 356.17 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-2,3,5,6-tetrafluorophenyl)methanone is sourced from PubChem (CID 18365778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).