2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide

C11H19BrF3NO — CID 55125693

IUPAC2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(Br)C(=O)N(CC(F)(F)F)C(CC)CC
InChIInChI=1S/C11H19BrF3NO/c1-4-8(5-2)16(7-11(13,14)15)10(17)9(12)6-3/h8-9H,4-7H2,1-3H3
InChIKeyYUSCWQJPHGXPDF-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.74
Rot. Bonds6

About 2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide

2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 55125693) has the molecular formula C11H19BrF3NO and a molecular weight of 318.18 g/mol. Its IUPAC name is 2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID55125693
Molecular FormulaC11H19BrF3NO
Molecular Weight318.18 g/mol
Exact Mass317.06
IUPAC Name2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(Br)C(=O)N(CC(F)(F)F)C(CC)CC
InChIInChI=1S/C11H19BrF3NO/c1-4-8(5-2)16(7-11(13,14)15)10(17)9(12)6-3/h8-9H,4-7H2,1-3H3
InChIKeyYUSCWQJPHGXPDF-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.74
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-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide (CID 55125693) is 2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide is CCC(Br)C(=O)N(CC(F)(F)F)C(CC)CC.
What is the InChIKey of 2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is YUSCWQJPHGXPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrF3NO/c1-4-8(5-2)16(7-11(13,14)15)10(17)9(12)6-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide?
2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 318.18 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 55125693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).