2,2,2-trifluoroethyl pentanoate

C7H11F3O2 — CID 12643287

IUPAC2,2,2-trifluoroethyl pentanoate
SMILESCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-2-3-4-6(11)12-5-7(8,9)10/h2-5H2,1H3
InChIKeyIIVHGFWOYZLPEQ-UHFFFAOYSA-N
MW184.16 g/mol
LogP2.28
Rot. Bonds4

About 2,2,2-trifluoroethyl pentanoate

2,2,2-trifluoroethyl pentanoate (PubChem CID 12643287) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl pentanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl pentanoate
PubChem CID12643287
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Name2,2,2-trifluoroethyl pentanoate
SMILESCCCCC(=O)OCC(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-2-3-4-6(11)12-5-7(8,9)10/h2-5H2,1H3
InChIKeyIIVHGFWOYZLPEQ-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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl pentanoate?
The IUPAC name of 2,2,2-trifluoroethyl pentanoate (CID 12643287) is 2,2,2-trifluoroethyl pentanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl pentanoate?
The canonical SMILES for 2,2,2-trifluoroethyl pentanoate is CCCCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl pentanoate?
The InChIKey is IIVHGFWOYZLPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-2-3-4-6(11)12-5-7(8,9)10/h2-5H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl pentanoate?
2,2,2-trifluoroethyl pentanoate 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 2,2,2-trifluoroethyl pentanoate is sourced from PubChem (CID 12643287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).