4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide

C7H11ClF3NO — CID 63307908

IUPAC4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCN(CC(F)(F)F)C(=O)CCCCl
InChIInChI=1S/C7H11ClF3NO/c1-12(5-7(9,10)11)6(13)3-2-4-8/h2-5H2,1H3
InChIKeyYPFZAFAWCAXNOL-UHFFFAOYSA-N
MW217.62 g/mol
LogP2.03
Rot. Bonds4

About 4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide

4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 63307908) has the molecular formula C7H11ClF3NO and a molecular weight of 217.62 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID63307908
Molecular FormulaC7H11ClF3NO
Molecular Weight217.62 g/mol
Exact Mass217.05
IUPAC Name4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCN(CC(F)(F)F)C(=O)CCCCl
InChIInChI=1S/C7H11ClF3NO/c1-12(5-7(9,10)11)6(13)3-2-4-8/h2-5H2,1H3
InChIKeyYPFZAFAWCAXNOL-UHFFFAOYSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.62
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 63307908) is 4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide is CN(CC(F)(F)F)C(=O)CCCCl.
What is the InChIKey of 4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is YPFZAFAWCAXNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClF3NO/c1-12(5-7(9,10)11)6(13)3-2-4-8/h2-5H2,1H3.
What are the key properties of 4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide?
4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 217.62 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 63307908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).