4-cyano-3-(trifluoromethoxy)benzoyl chloride

C9H3ClF3NO2 — CID 171028559

IUPAC4-cyano-3-(trifluoromethoxy)benzoyl chloride
SMILESN#Cc1ccc(C(=O)Cl)cc1OC(F)(F)F
InChIInChI=1S/C9H3ClF3NO2/c10-8(15)5-1-2-6(4-14)7(3-5)16-9(11,12)13/h1-3H
InChIKeyWRSODCKTPKPAIV-UHFFFAOYSA-N
MW249.57 g/mol
LogP2.84
Rot. Bonds2

About 4-cyano-3-(trifluoromethoxy)benzoyl chloride

4-cyano-3-(trifluoromethoxy)benzoyl chloride (PubChem CID 171028559) has the molecular formula C9H3ClF3NO2 and a molecular weight of 249.57 g/mol. Its IUPAC name is 4-cyano-3-(trifluoromethoxy)benzoyl chloride.

Molecular Properties

Compound Name4-cyano-3-(trifluoromethoxy)benzoyl chloride
PubChem CID171028559
Molecular FormulaC9H3ClF3NO2
Molecular Weight249.57 g/mol
Exact Mass248.98
IUPAC Name4-cyano-3-(trifluoromethoxy)benzoyl chloride
SMILESN#Cc1ccc(C(=O)Cl)cc1OC(F)(F)F
InChIInChI=1S/C9H3ClF3NO2/c10-8(15)5-1-2-6(4-14)7(3-5)16-9(11,12)13/h1-3H
InChIKeyWRSODCKTPKPAIV-UHFFFAOYSA-N
XLogP2.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.57
LogP ≤ 52.84
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-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
4-cyano-3-methoxybenzoyl chloride
CID 45081742
methyl 3-cyano-4-iodo-5-(trifluoromethoxy)benzoate
CID 134649634
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
2-[4-cyano-2-sulfanyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 118816556
methyl 3-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134647597
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
2-(chloromethyl)-3-cyano-6-(trifluoromethoxy)benzoic acid
CID 134619908
methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926
5-iodo-2-(trifluoromethoxy)benzonitrile
CID 121228614
4-[(1S,2R)-2-propan-2-ylcyclopropyl]-2-(trifluoromethoxy)benzonitrile
CID 167340188

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-(trifluoromethoxy)benzoyl chloride?
The IUPAC name of 4-cyano-3-(trifluoromethoxy)benzoyl chloride (CID 171028559) is 4-cyano-3-(trifluoromethoxy)benzoyl chloride.
What is the SMILES notation for 4-cyano-3-(trifluoromethoxy)benzoyl chloride?
The canonical SMILES for 4-cyano-3-(trifluoromethoxy)benzoyl chloride is N#Cc1ccc(C(=O)Cl)cc1OC(F)(F)F.
What is the InChIKey of 4-cyano-3-(trifluoromethoxy)benzoyl chloride?
The InChIKey is WRSODCKTPKPAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF3NO2/c10-8(15)5-1-2-6(4-14)7(3-5)16-9(11,12)13/h1-3H.
What are the key properties of 4-cyano-3-(trifluoromethoxy)benzoyl chloride?
4-cyano-3-(trifluoromethoxy)benzoyl chloride has a molecular weight of 249.57 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(trifluoromethoxy)benzoyl chloride is sourced from PubChem (CID 171028559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).