4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline

C18H12Cl2F2IN4OP — CID 170709066

IUPAC4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline
SMILES[H]/N=C(\c1cnc(F)c(F)c1)c1cc(OCc2c(Cl)cncc2Cl)ccc1NPI
InChIInChI=1S/C18H12Cl2F2IN4OP/c19-13-6-25-7-14(20)12(13)8-28-10-1-2-16(27-29-23)11(4-10)17(24)9-3-15(21)18(22)26-5-9/h1-7,24,27,29H,8H2/b24-17+
InChIKeyVBFCGRXQPSKIAQ-JJIBRWJFSA-N
MW567.10 g/mol
LogP6.41
Rot. Bonds7

About 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline (PubChem CID 170709066) has the molecular formula C18H12Cl2F2IN4OP and a molecular weight of 567.10 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline.

Molecular Properties

Compound Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline
PubChem CID170709066
Molecular FormulaC18H12Cl2F2IN4OP
Molecular Weight567.10 g/mol
Exact Mass565.91
IUPAC Name4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline
SMILES[H]/N=C(\c1cnc(F)c(F)c1)c1cc(OCc2c(Cl)cncc2Cl)ccc1NPI
InChIInChI=1S/C18H12Cl2F2IN4OP/c19-13-6-25-7-14(20)12(13)8-28-10-1-2-16(27-29-23)11(4-10)17(24)9-3-15(21)18(22)26-5-9/h1-7,24,27,29H,8H2/b24-17+
InChIKeyVBFCGRXQPSKIAQ-JJIBRWJFSA-N
XLogP6.41
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.10
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline?
The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline (CID 170709066) is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline.
What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline?
The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline is [H]/N=C(\c1cnc(F)c(F)c1)c1cc(OCc2c(Cl)cncc2Cl)ccc1NPI.
What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline?
The InChIKey is VBFCGRXQPSKIAQ-JJIBRWJFSA-N. The full InChI is InChI=1S/C18H12Cl2F2IN4OP/c19-13-6-25-7-14(20)12(13)8-28-10-1-2-16(27-29-23)11(4-10)17(24)9-3-15(21)18(22)26-5-9/h1-7,24,27,29H,8H2/b24-17+.
What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline?
4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline has a molecular weight of 567.10 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-(5,6-difluoropyridine-3-carboximidoyl)-N-iodophosphanylaniline is sourced from PubChem (CID 170709066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).