N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride

C9H6Cl2F3NO — CID 22402489

IUPACN-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride
SMILESCN(C(=O)Cl)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6Cl2F3NO/c1-15(8(11)16)5-2-3-6(7(10)4-5)9(12,13)14/h2-4H,1H3
InChIKeyRIHZMGYQLGLJSG-UHFFFAOYSA-N
MW272.05 g/mol
LogP4.15
Rot. Bonds1

About N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride

N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride (PubChem CID 22402489) has the molecular formula C9H6Cl2F3NO and a molecular weight of 272.05 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride
PubChem CID22402489
Molecular FormulaC9H6Cl2F3NO
Molecular Weight272.05 g/mol
Exact Mass270.98
IUPAC NameN-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride
SMILESCN(C(=O)Cl)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6Cl2F3NO/c1-15(8(11)16)5-2-3-6(7(10)4-5)9(12,13)14/h2-4H,1H3
InChIKeyRIHZMGYQLGLJSG-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.05
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride?
The IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride (CID 22402489) is N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride is CN(C(=O)Cl)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride?
The InChIKey is RIHZMGYQLGLJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F3NO/c1-15(8(11)16)5-2-3-6(7(10)4-5)9(12,13)14/h2-4H,1H3.
What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride?
N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride has a molecular weight of 272.05 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylcarbamoyl chloride is sourced from PubChem (CID 22402489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).