N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride

C4H5ClF3NO — CID 79886112

IUPACN-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride
SMILESCN(CC(F)(F)F)C(=O)Cl
InChIInChI=1S/C4H5ClF3NO/c1-9(3(5)10)2-4(6,7)8/h2H2,1H3
InChIKeyQOKZVYAZXUDYIX-UHFFFAOYSA-N
MW175.54 g/mol
LogP1.84
Rot. Bonds1

About N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride

N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride (PubChem CID 79886112) has the molecular formula C4H5ClF3NO and a molecular weight of 175.54 g/mol. Its IUPAC name is N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride
PubChem CID79886112
Molecular FormulaC4H5ClF3NO
Molecular Weight175.54 g/mol
Exact Mass175.00
IUPAC NameN-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride
SMILESCN(CC(F)(F)F)C(=O)Cl
InChIInChI=1S/C4H5ClF3NO/c1-9(3(5)10)2-4(6,7)8/h2H2,1H3
InChIKeyQOKZVYAZXUDYIX-UHFFFAOYSA-N
XLogP1.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.54
LogP ≤ 51.84
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-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride?
The IUPAC name of N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride (CID 79886112) is N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride.
What is the SMILES notation for N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride?
The canonical SMILES for N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride is CN(CC(F)(F)F)C(=O)Cl.
What is the InChIKey of N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride?
The InChIKey is QOKZVYAZXUDYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClF3NO/c1-9(3(5)10)2-4(6,7)8/h2H2,1H3.
What are the key properties of N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride?
N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride has a molecular weight of 175.54 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2,2,2-trifluoroethyl)carbamoyl chloride is sourced from PubChem (CID 79886112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).