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

C13H2F9NO — CID 6425086

IUPAC(4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESNc1c(F)c(F)c(C(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C13H2F9NO/c14-3-1(4(15)8(19)9(20)7(3)18)13(24)2-5(16)10(21)12(23)11(22)6(2)17/h23H2
InChIKeyOQIGDWDOJQWYBO-UHFFFAOYSA-N
MW359.15 g/mol
LogP3.75
Rot. Bonds2

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

(4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 6425086) has the molecular formula C13H2F9NO and a molecular weight of 359.15 g/mol. Its IUPAC name is (4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name(4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID6425086
Molecular FormulaC13H2F9NO
Molecular Weight359.15 g/mol
Exact Mass359.00
IUPAC Name(4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESNc1c(F)c(F)c(C(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C13H2F9NO/c14-3-1(4(15)8(19)9(20)7(3)18)13(24)2-5(16)10(21)12(23)11(22)6(2)17/h23H2
InChIKeyOQIGDWDOJQWYBO-UHFFFAOYSA-N
XLogP3.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.15
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of (4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone (CID 6425086) is (4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for (4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for (4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone is Nc1c(F)c(F)c(C(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of (4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is OQIGDWDOJQWYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2F9NO/c14-3-1(4(15)8(19)9(20)7(3)18)13(24)2-5(16)10(21)12(23)11(22)6(2)17/h23H2.
What are the key properties of (4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone?
(4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 359.15 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,3,5,6-tetrafluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 6425086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).