pentyl 2,2,2-trifluoroacetate

C7H11F3O2 — CID 520589

IUPACpentyl 2,2,2-trifluoroacetate
SMILESCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-2-3-4-5-12-6(11)7(8,9)10/h2-5H2,1H3
InChIKeyXJVUVRKPEBTMEC-UHFFFAOYSA-N
MW184.16 g/mol
LogP2.28
Rot. Bonds4

About pentyl 2,2,2-trifluoroacetate

pentyl 2,2,2-trifluoroacetate (PubChem CID 520589) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is pentyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namepentyl 2,2,2-trifluoroacetate
PubChem CID520589
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Namepentyl 2,2,2-trifluoroacetate
SMILESCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-2-3-4-5-12-6(11)7(8,9)10/h2-5H2,1H3
InChIKeyXJVUVRKPEBTMEC-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentyl 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 pentyl 2,2,2-trifluoroacetate?
The IUPAC name of pentyl 2,2,2-trifluoroacetate (CID 520589) is pentyl 2,2,2-trifluoroacetate.
What is the SMILES notation for pentyl 2,2,2-trifluoroacetate?
The canonical SMILES for pentyl 2,2,2-trifluoroacetate is CCCCCOC(=O)C(F)(F)F.
What is the InChIKey of pentyl 2,2,2-trifluoroacetate?
The InChIKey is XJVUVRKPEBTMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-2-3-4-5-12-6(11)7(8,9)10/h2-5H2,1H3.
What are the key properties of pentyl 2,2,2-trifluoroacetate?
pentyl 2,2,2-trifluoroacetate has a molecular weight of 184.16 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 520589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).