4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide

C14H10Cl3F2N4O+ — CID 135850551

IUPAC4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
SMILESC/C(=N\NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)c1c(F)cccc1F
InChIInChI=1S/C14H9Cl3F2N4O/c1-5(8-6(18)3-2-4-7(8)19)22-23-14(24)12-9(15)11(20)10(16)13(17)21-12/h2-4H,1H3,(H2,20,21)(H,23,24)/p+1/b22-5+
InChIKeyGNJVFUOIQDLEJQ-RREIPUBJSA-O
MW394.62 g/mol
LogP3.48
Rot. Bonds3

About 4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide

4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide (PubChem CID 135850551) has the molecular formula C14H10Cl3F2N4O+ and a molecular weight of 394.62 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
PubChem CID135850551
Molecular FormulaC14H10Cl3F2N4O+
Molecular Weight394.62 g/mol
Exact Mass392.99
IUPAC Name4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
SMILESC/C(=N\NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)c1c(F)cccc1F
InChIInChI=1S/C14H9Cl3F2N4O/c1-5(8-6(18)3-2-4-7(8)19)22-23-14(24)12-9(15)11(20)10(16)13(17)21-12/h2-4H,1H3,(H2,20,21)(H,23,24)/p+1/b22-5+
InChIKeyGNJVFUOIQDLEJQ-RREIPUBJSA-O
XLogP3.48
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.62
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135830115
4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135911889
4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide
CID 135867652
3-amino-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 8869800
N-[(Z)-1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyridine-2-carboxamide
CID 8971589
4-chloro-3-[(2Z)-2-[1-(2,6-difluorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 8973586
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-4-chlorobenzamide
CID 5416580
2-anilino-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]acetamide
CID 7933313
4-amino-N-[(Z)-1-(3-aminophenyl)ethylideneamino]-3,5,6-trichloropyridine-2-carboxamide
CID 9214641
N-[1-(2-chlorophenyl)ethylideneamino]-3-fluorobenzamide
CID 4181605
N-acetyl-2,6-difluorobenzamide
CID 2805165
4-bromo-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]benzenesulfonamide
CID 9120988

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide (CID 135850551) is 4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide is C/C(=N\NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)c1c(F)cccc1F.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
The InChIKey is GNJVFUOIQDLEJQ-RREIPUBJSA-O. The full InChI is InChI=1S/C14H9Cl3F2N4O/c1-5(8-6(18)3-2-4-7(8)19)22-23-14(24)12-9(15)11(20)10(16)13(17)21-12/h2-4H,1H3,(H2,20,21)(H,23,24)/p+1/b22-5+.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide has a molecular weight of 394.62 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135850551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).