2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride

C8H11ClF3NO2 — CID 87477566

IUPAC2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
SMILESCCCCC(NC(=O)C(F)(F)F)C(=O)Cl
InChIInChI=1S/C8H11ClF3NO2/c1-2-3-4-5(6(9)14)13-7(15)8(10,11)12/h5H,2-4H2,1H3,(H,13,15)
InChIKeySJNIVXKLHVTRAO-UHFFFAOYSA-N
MW245.63 g/mol
LogP1.99
Rot. Bonds5

About 2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride

2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride (PubChem CID 87477566) has the molecular formula C8H11ClF3NO2 and a molecular weight of 245.63 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
PubChem CID87477566
Molecular FormulaC8H11ClF3NO2
Molecular Weight245.63 g/mol
Exact Mass245.04
IUPAC Name2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride
SMILESCCCCC(NC(=O)C(F)(F)F)C(=O)Cl
InChIInChI=1S/C8H11ClF3NO2/c1-2-3-4-5(6(9)14)13-7(15)8(10,11)12/h5H,2-4H2,1H3,(H,13,15)
InChIKeySJNIVXKLHVTRAO-UHFFFAOYSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.63
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
The IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride (CID 87477566) is 2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride.
What is the SMILES notation for 2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
The canonical SMILES for 2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride is CCCCC(NC(=O)C(F)(F)F)C(=O)Cl.
What is the InChIKey of 2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
The InChIKey is SJNIVXKLHVTRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3NO2/c1-2-3-4-5(6(9)14)13-7(15)8(10,11)12/h5H,2-4H2,1H3,(H,13,15).
What are the key properties of 2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride?
2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride has a molecular weight of 245.63 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroacetyl)amino]hexanoyl chloride is sourced from PubChem (CID 87477566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).