hexan-2-yl 2,2,2-trifluoroacetate

C8H13F3O2 — CID 522615

IUPAChexan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCC(C)OC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-3-4-5-6(2)13-7(12)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyQBTOUMBUGDDORS-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.67
Rot. Bonds4

About hexan-2-yl 2,2,2-trifluoroacetate

hexan-2-yl 2,2,2-trifluoroacetate (PubChem CID 522615) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is hexan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namehexan-2-yl 2,2,2-trifluoroacetate
PubChem CID522615
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Namehexan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCC(C)OC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-3-4-5-6(2)13-7(12)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyQBTOUMBUGDDORS-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of hexan-2-yl 2,2,2-trifluoroacetate (CID 522615) is hexan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for hexan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for hexan-2-yl 2,2,2-trifluoroacetate is CCCCC(C)OC(=O)C(F)(F)F.
What is the InChIKey of hexan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is QBTOUMBUGDDORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-3-4-5-6(2)13-7(12)8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of hexan-2-yl 2,2,2-trifluoroacetate?
hexan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 198.18 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 522615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).