4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile

C12H8ClF4N3 — CID 162536393

IUPAC4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile
SMILESN#CC1=CN(F)C(F)(F)C(F)(Cl)C1Nc1ccccc1
InChIInChI=1S/C12H8ClF4N3/c13-11(14)10(19-9-4-2-1-3-5-9)8(6-18)7-20(17)12(11,15)16/h1-5,7,10,19H
InChIKeyWHQAZRVNFQSXHL-UHFFFAOYSA-N
MW305.66 g/mol
LogP3.57
Rot. Bonds2

About 4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile

4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile (PubChem CID 162536393) has the molecular formula C12H8ClF4N3 and a molecular weight of 305.66 g/mol. Its IUPAC name is 4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile
PubChem CID162536393
Molecular FormulaC12H8ClF4N3
Molecular Weight305.66 g/mol
Exact Mass305.03
IUPAC Name4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile
SMILESN#CC1=CN(F)C(F)(F)C(F)(Cl)C1Nc1ccccc1
InChIInChI=1S/C12H8ClF4N3/c13-11(14)10(19-9-4-2-1-3-5-9)8(6-18)7-20(17)12(11,15)16/h1-5,7,10,19H
InChIKeyWHQAZRVNFQSXHL-UHFFFAOYSA-N
XLogP3.57
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.66
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile?
The IUPAC name of 4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile (CID 162536393) is 4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile?
The canonical SMILES for 4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile is N#CC1=CN(F)C(F)(F)C(F)(Cl)C1Nc1ccccc1.
What is the InChIKey of 4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile?
The InChIKey is WHQAZRVNFQSXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3/c13-11(14)10(19-9-4-2-1-3-5-9)8(6-18)7-20(17)12(11,15)16/h1-5,7,10,19H.
What are the key properties of 4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile?
4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile has a molecular weight of 305.66 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-5-chloro-1,5,6,6-tetrafluoro-4H-pyridine-3-carbonitrile is sourced from PubChem (CID 162536393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).