octan-3-yl 2,2,2-trifluoroacetate

C10H17F3O2 — CID 14535362

IUPACoctan-3-yl 2,2,2-trifluoroacetate
SMILESCCCCCC(CC)OC(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyTYVPTUZZGRTYNY-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.45
Rot. Bonds6

About octan-3-yl 2,2,2-trifluoroacetate

octan-3-yl 2,2,2-trifluoroacetate (PubChem CID 14535362) has the molecular formula C10H17F3O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is octan-3-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameoctan-3-yl 2,2,2-trifluoroacetate
PubChem CID14535362
Molecular FormulaC10H17F3O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Nameoctan-3-yl 2,2,2-trifluoroacetate
SMILESCCCCCC(CC)OC(=O)C(F)(F)F
InChIInChI=1S/C10H17F3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyTYVPTUZZGRTYNY-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze octan-3-yl 2,2,2-trifluoroacetate 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 octan-3-yl 2,2,2-trifluoroacetate?
The IUPAC name of octan-3-yl 2,2,2-trifluoroacetate (CID 14535362) is octan-3-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for octan-3-yl 2,2,2-trifluoroacetate?
The canonical SMILES for octan-3-yl 2,2,2-trifluoroacetate is CCCCCC(CC)OC(=O)C(F)(F)F.
What is the InChIKey of octan-3-yl 2,2,2-trifluoroacetate?
The InChIKey is TYVPTUZZGRTYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of octan-3-yl 2,2,2-trifluoroacetate?
octan-3-yl 2,2,2-trifluoroacetate has a molecular weight of 226.24 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 14535362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).