5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride

C10H5ClF3NO — CID 171028171

IUPAC5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(C#N)cc(C(=O)Cl)c1C(F)(F)F
InChIInChI=1S/C10H5ClF3NO/c1-5-2-6(4-15)3-7(9(11)16)8(5)10(12,13)14/h2-3H,1H3
InChIKeyQMOKGIATENSKDT-UHFFFAOYSA-N
MW247.60 g/mol
LogP3.26
Rot. Bonds1

About 5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride

5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride (PubChem CID 171028171) has the molecular formula C10H5ClF3NO and a molecular weight of 247.60 g/mol. Its IUPAC name is 5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride
PubChem CID171028171
Molecular FormulaC10H5ClF3NO
Molecular Weight247.60 g/mol
Exact Mass247.00
IUPAC Name5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(C#N)cc(C(=O)Cl)c1C(F)(F)F
InChIInChI=1S/C10H5ClF3NO/c1-5-2-6(4-15)3-7(9(11)16)8(5)10(12,13)14/h2-3H,1H3
InChIKeyQMOKGIATENSKDT-UHFFFAOYSA-N
XLogP3.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride (CID 171028171) is 5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride is Cc1cc(C#N)cc(C(=O)Cl)c1C(F)(F)F.
What is the InChIKey of 5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride?
The InChIKey is QMOKGIATENSKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO/c1-5-2-6(4-15)3-7(9(11)16)8(5)10(12,13)14/h2-3H,1H3.
What are the key properties of 5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride?
5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride has a molecular weight of 247.60 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-methyl-2-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171028171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).