5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride

C9HClF6N2O — CID 174943784

IUPAC5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride
SMILESN#Cc1cc(C(=O)Cl)c(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9HClF6N2O/c10-7(19)4-1-3(2-17)5(8(11,12)13)18-6(4)9(14,15)16/h1H
InChIKeyZBIITOGBTRAGLK-UHFFFAOYSA-N
MW302.56 g/mol
LogP3.37
Rot. Bonds1

About 5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride

5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride (PubChem CID 174943784) has the molecular formula C9HClF6N2O and a molecular weight of 302.56 g/mol. Its IUPAC name is 5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride
PubChem CID174943784
Molecular FormulaC9HClF6N2O
Molecular Weight302.56 g/mol
Exact Mass301.97
IUPAC Name5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride
SMILESN#Cc1cc(C(=O)Cl)c(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9HClF6N2O/c10-7(19)4-1-3(2-17)5(8(11,12)13)18-6(4)9(14,15)16/h1H
InChIKeyZBIITOGBTRAGLK-UHFFFAOYSA-N
XLogP3.37
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.56
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyano-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 133106197
4-cyano-2-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 118822589
5-iodo-2-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 130849786
2-fluoro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
CID 10846987
2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
CID 2736708
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026922
4-cyano-2-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026906
6-cyano-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 57347102
5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 2321178
2-methyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 82655671
6-amino-5-(difluoromethyl)-2-(trifluoromethyl)pyridine-3-carbonitrile
CID 119014969

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride?
The IUPAC name of 5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride (CID 174943784) is 5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride.
What is the SMILES notation for 5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride?
The canonical SMILES for 5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride is N#Cc1cc(C(=O)Cl)c(C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride?
The InChIKey is ZBIITOGBTRAGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HClF6N2O/c10-7(19)4-1-3(2-17)5(8(11,12)13)18-6(4)9(14,15)16/h1H.
What are the key properties of 5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride?
5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride has a molecular weight of 302.56 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2,6-bis(trifluoromethyl)pyridine-3-carbonyl chloride is sourced from PubChem (CID 174943784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).