4-methylpentyl 2,2,2-trifluoroacetate

C8H13F3O2 — CID 537783

IUPAC4-methylpentyl 2,2,2-trifluoroacetate
SMILESCC(C)CCCOC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-6(2)4-3-5-13-7(12)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyYVQDQJNIGSBFAW-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.53
Rot. Bonds4

About 4-methylpentyl 2,2,2-trifluoroacetate

4-methylpentyl 2,2,2-trifluoroacetate (PubChem CID 537783) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 4-methylpentyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-methylpentyl 2,2,2-trifluoroacetate
PubChem CID537783
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name4-methylpentyl 2,2,2-trifluoroacetate
SMILESCC(C)CCCOC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-6(2)4-3-5-13-7(12)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyYVQDQJNIGSBFAW-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methylpentyl 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 4-methylpentyl 2,2,2-trifluoroacetate?
The IUPAC name of 4-methylpentyl 2,2,2-trifluoroacetate (CID 537783) is 4-methylpentyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-methylpentyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4-methylpentyl 2,2,2-trifluoroacetate is CC(C)CCCOC(=O)C(F)(F)F.
What is the InChIKey of 4-methylpentyl 2,2,2-trifluoroacetate?
The InChIKey is YVQDQJNIGSBFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-6(2)4-3-5-13-7(12)8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of 4-methylpentyl 2,2,2-trifluoroacetate?
4-methylpentyl 2,2,2-trifluoroacetate has a molecular weight of 198.18 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 537783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).