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

C9H15ClF3NO — CID 63307877

IUPAC4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCN(CC(F)(F)F)C(=O)CCCCl
InChIInChI=1S/C9H15ClF3NO/c1-2-6-14(7-9(11,12)13)8(15)4-3-5-10/h2-7H2,1H3
InChIKeyOUWQMCMOEURWMJ-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.81
Rot. Bonds6

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

4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 63307877) has the molecular formula C9H15ClF3NO and a molecular weight of 245.67 g/mol. Its IUPAC name is 4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID63307877
Molecular FormulaC9H15ClF3NO
Molecular Weight245.67 g/mol
Exact Mass245.08
IUPAC Name4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCCN(CC(F)(F)F)C(=O)CCCCl
InChIInChI=1S/C9H15ClF3NO/c1-2-6-14(7-9(11,12)13)8(15)4-3-5-10/h2-7H2,1H3
InChIKeyOUWQMCMOEURWMJ-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.81
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-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide (CID 63307877) is 4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide is CCCN(CC(F)(F)F)C(=O)CCCCl.
What is the InChIKey of 4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is OUWQMCMOEURWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO/c1-2-6-14(7-9(11,12)13)8(15)4-3-5-10/h2-7H2,1H3.
What are the key properties of 4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide?
4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 245.67 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-propyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 63307877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).