2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride

C10H5ClF3NO2 — CID 171026922

IUPAC2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride
SMILESCOc1cc(C#N)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C10H5ClF3NO2/c1-17-8-2-5(4-15)6(9(11)16)3-7(8)10(12,13)14/h2-3H,1H3
InChIKeyGXDNUHTYLLTQDW-UHFFFAOYSA-N
MW263.60 g/mol
LogP2.96
Rot. Bonds2

About 2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride

2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride (PubChem CID 171026922) has the molecular formula C10H5ClF3NO2 and a molecular weight of 263.60 g/mol. Its IUPAC name is 2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride
PubChem CID171026922
Molecular FormulaC10H5ClF3NO2
Molecular Weight263.60 g/mol
Exact Mass263.00
IUPAC Name2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride
SMILESCOc1cc(C#N)c(C(=O)Cl)cc1C(F)(F)F
InChIInChI=1S/C10H5ClF3NO2/c1-17-8-2-5(4-15)6(9(11)16)3-7(8)10(12,13)14/h2-3H,1H3
InChIKeyGXDNUHTYLLTQDW-UHFFFAOYSA-N
XLogP2.96
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.60
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-2-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171026906
2-cyano-5-methoxy-4-methylbenzoyl chloride
CID 171027033
2-formyl-4-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171023863
4-methoxy-2,5-bis(trifluoromethyl)benzonitrile
CID 119008587
5-cyano-4-fluoro-2-methoxybenzoyl chloride
CID 171021975
2-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
5-methoxy-2-phenyl-4-(trifluoromethyl)benzonitrile
CID 175277844
5-chloro-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117343806
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride (CID 171026922) is 2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride is COc1cc(C#N)c(C(=O)Cl)cc1C(F)(F)F.
What is the InChIKey of 2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride?
The InChIKey is GXDNUHTYLLTQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2/c1-17-8-2-5(4-15)6(9(11)16)3-7(8)10(12,13)14/h2-3H,1H3.
What are the key properties of 2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride?
2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride has a molecular weight of 263.60 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-methoxy-5-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171026922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).