butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate

C14H24F3NO3 — CID 534703

IUPACbutyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate
SMILESCCCCCCC(NC(=O)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C14H24F3NO3/c1-3-5-7-8-9-11(12(19)21-10-6-4-2)18-13(20)14(15,16)17/h11H,3-10H2,1-2H3,(H,18,20)
InChIKeyKSZMRHQNONVVJZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.35
Rot. Bonds10

About butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate

butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate (PubChem CID 534703) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate.

Molecular Properties

Compound Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate
PubChem CID534703
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate
SMILESCCCCCCC(NC(=O)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C14H24F3NO3/c1-3-5-7-8-9-11(12(19)21-10-6-4-2)18-13(20)14(15,16)17/h11H,3-10H2,1-2H3,(H,18,20)
InChIKeyKSZMRHQNONVVJZ-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate?
The IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate (CID 534703) is butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate.
What is the SMILES notation for butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate?
The canonical SMILES for butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate is CCCCCCC(NC(=O)C(F)(F)F)C(=O)OCCCC.
What is the InChIKey of butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate?
The InChIKey is KSZMRHQNONVVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-3-5-7-8-9-11(12(19)21-10-6-4-2)18-13(20)14(15,16)17/h11H,3-10H2,1-2H3,(H,18,20).
What are the key properties of butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate?
butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate has a molecular weight of 311.34 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2,2,2-trifluoroacetyl)amino]octanoate is sourced from PubChem (CID 534703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).