2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline

C12H6F5N3 — CID 9466477

IUPAC2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
SMILESFc1c(F)c(F)c(N/N=C\c2ccncc2)c(F)c1F
InChIInChI=1S/C12H6F5N3/c13-7-8(14)10(16)12(11(17)9(7)15)20-19-5-6-1-3-18-4-2-6/h1-5,20H/b19-5-
InChIKeyXASFFVRUOLEMEG-IPKBDRFQSA-N
MW287.19 g/mol
LogP3.22
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline

2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline (PubChem CID 9466477) has the molecular formula C12H6F5N3 and a molecular weight of 287.19 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
PubChem CID9466477
Molecular FormulaC12H6F5N3
Molecular Weight287.19 g/mol
Exact Mass287.05
IUPAC Name2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
SMILESFc1c(F)c(F)c(N/N=C\c2ccncc2)c(F)c1F
InChIInChI=1S/C12H6F5N3/c13-7-8(14)10(16)12(11(17)9(7)15)20-19-5-6-1-3-18-4-2-6/h1-5,20H/b19-5-
InChIKeyXASFFVRUOLEMEG-IPKBDRFQSA-N
XLogP3.22
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-pentafluoro-N-[(E)-(4-fluorophenyl)methylideneamino]aniline
CID 14933363
2,3,4,5,6-pentafluoro-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 134097959
4,6-dimethyl-N-(pyridin-4-ylmethylideneamino)pyrimidin-2-amine
CID 5149886
2-[4-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 9466391
2-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]phenol
CID 136672918
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[(E)-pyridin-4-ylmethylideneamino]urea
CID 54600785
N-[(E)-pyridin-4-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 6436791
N-(pyridin-4-ylmethylideneamino)-5-(trifluoromethyl)pyridin-2-amine
CID 73428568
4-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]benzoate
CID 7066822
[(E)-pyridin-4-ylmethylideneamino]carbamic acid
CID 19830229
2-methoxy-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]phenol
CID 9466515
N-[(Z)-pyridin-4-ylmethylideneamino]propanamide
CID 29172527

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline (CID 9466477) is 2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline is Fc1c(F)c(F)c(N/N=C\c2ccncc2)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline?
The InChIKey is XASFFVRUOLEMEG-IPKBDRFQSA-N. The full InChI is InChI=1S/C12H6F5N3/c13-7-8(14)10(16)12(11(17)9(7)15)20-19-5-6-1-3-18-4-2-6/h1-5,20H/b19-5-.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline?
2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline has a molecular weight of 287.19 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline is sourced from PubChem (CID 9466477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).