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

C6H9ClF3NO — CID 24709107

IUPAC4-chloro-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C(CCCCl)NCC(F)(F)F
InChIInChI=1S/C6H9ClF3NO/c7-3-1-2-5(12)11-4-6(8,9)10/h1-4H2,(H,11,12)
InChIKeyHIFUCDFTQSVVPW-UHFFFAOYSA-N
MW203.59 g/mol
LogP1.68
Rot. Bonds4

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

4-chloro-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 24709107) has the molecular formula C6H9ClF3NO and a molecular weight of 203.59 g/mol. Its IUPAC name is 4-chloro-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-chloro-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID24709107
Molecular FormulaC6H9ClF3NO
Molecular Weight203.59 g/mol
Exact Mass203.03
IUPAC Name4-chloro-N-(2,2,2-trifluoroethyl)butanamide
SMILESO=C(CCCCl)NCC(F)(F)F
InChIInChI=1S/C6H9ClF3NO/c7-3-1-2-5(12)11-4-6(8,9)10/h1-4H2,(H,11,12)
InChIKeyHIFUCDFTQSVVPW-UHFFFAOYSA-N
XLogP1.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.59
LogP ≤ 51.68
H-Bond Donors ≤ 51
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-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-chloro-N-(2,2,2-trifluoroethyl)butanamide (CID 24709107) is 4-chloro-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-chloro-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-chloro-N-(2,2,2-trifluoroethyl)butanamide is O=C(CCCCl)NCC(F)(F)F.
What is the InChIKey of 4-chloro-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is HIFUCDFTQSVVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClF3NO/c7-3-1-2-5(12)11-4-6(8,9)10/h1-4H2,(H,11,12).
What are the key properties of 4-chloro-N-(2,2,2-trifluoroethyl)butanamide?
4-chloro-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 203.59 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 24709107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).