N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C9H15ClF3NO — CID 107492265

IUPACN-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)CC(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H15ClF3NO/c1-7(2)5-8(15)14(4-3-10)6-9(11,12)13/h7H,3-6H2,1-2H3
InChIKeyRFRUBCNLKYZBKO-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.66
Rot. Bonds5

About N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 107492265) has the molecular formula C9H15ClF3NO and a molecular weight of 245.67 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID107492265
Molecular FormulaC9H15ClF3NO
Molecular Weight245.67 g/mol
Exact Mass245.08
IUPAC NameN-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)CC(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H15ClF3NO/c1-7(2)5-8(15)14(4-3-10)6-9(11,12)13/h7H,3-6H2,1-2H3
InChIKeyRFRUBCNLKYZBKO-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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 N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 107492265) is N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)CC(=O)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is RFRUBCNLKYZBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO/c1-7(2)5-8(15)14(4-3-10)6-9(11,12)13/h7H,3-6H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 245.67 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 107492265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).