N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide

C11H19ClF3NO — CID 106117610

IUPACN-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide
SMILESCCCC(CCCl)CNC(=O)CCC(F)(F)F
InChIInChI=1S/C11H19ClF3NO/c1-2-3-9(5-7-12)8-16-10(17)4-6-11(13,14)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyDXHNUIGOFMUIFX-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.49
Rot. Bonds8

About N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide

N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide (PubChem CID 106117610) has the molecular formula C11H19ClF3NO and a molecular weight of 273.73 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide
PubChem CID106117610
Molecular FormulaC11H19ClF3NO
Molecular Weight273.73 g/mol
Exact Mass273.11
IUPAC NameN-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide
SMILESCCCC(CCCl)CNC(=O)CCC(F)(F)F
InChIInChI=1S/C11H19ClF3NO/c1-2-3-9(5-7-12)8-16-10(17)4-6-11(13,14)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyDXHNUIGOFMUIFX-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.49
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 N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide (CID 106117610) is N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide is CCCC(CCCl)CNC(=O)CCC(F)(F)F.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide?
The InChIKey is DXHNUIGOFMUIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO/c1-2-3-9(5-7-12)8-16-10(17)4-6-11(13,14)15/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide?
N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide has a molecular weight of 273.73 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 106117610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).