2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide

C9H15ClF3NO — CID 60948279

IUPAC2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)CCl
InChIInChI=1S/C9H15ClF3NO/c1-3-7(4-2)14(8(15)5-10)6-9(11,12)13/h7H,3-6H2,1-2H3
InChIKeyRPVGJIVZEJBMQF-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.80
Rot. Bonds5

About 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide

2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 60948279) has the molecular formula C9H15ClF3NO and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID60948279
Molecular FormulaC9H15ClF3NO
Molecular Weight245.67 g/mol
Exact Mass245.08
IUPAC Name2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)CCl
InChIInChI=1S/C9H15ClF3NO/c1-3-7(4-2)14(8(15)5-10)6-9(11,12)13/h7H,3-6H2,1-2H3
InChIKeyRPVGJIVZEJBMQF-UHFFFAOYSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.80
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 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide (CID 60948279) is 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide is CCC(CC)N(CC(F)(F)F)C(=O)CCl.
What is the InChIKey of 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RPVGJIVZEJBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO/c1-3-7(4-2)14(8(15)5-10)6-9(11,12)13/h7H,3-6H2,1-2H3.
What are the key properties of 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 245.67 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 60948279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).