(3-fluoro-2,3-dimethylpentan-2-yl) acetate

C9H17FO2 — CID 163697384

IUPAC(3-fluoro-2,3-dimethylpentan-2-yl) acetate
SMILESCCC(C)(F)C(C)(C)OC(C)=O
InChIInChI=1S/C9H17FO2/c1-6-9(5,10)8(3,4)12-7(2)11/h6H2,1-5H3
InChIKeyJYBHZCRKMMRURI-UHFFFAOYSA-N
MW176.23 g/mol
LogP2.47
Rot. Bonds3

About (3-fluoro-2,3-dimethylpentan-2-yl) acetate

(3-fluoro-2,3-dimethylpentan-2-yl) acetate (PubChem CID 163697384) has the molecular formula C9H17FO2 and a molecular weight of 176.23 g/mol. Its IUPAC name is (3-fluoro-2,3-dimethylpentan-2-yl) acetate.

Molecular Properties

Compound Name(3-fluoro-2,3-dimethylpentan-2-yl) acetate
PubChem CID163697384
Molecular FormulaC9H17FO2
Molecular Weight176.23 g/mol
Exact Mass176.12
IUPAC Name(3-fluoro-2,3-dimethylpentan-2-yl) acetate
SMILESCCC(C)(F)C(C)(C)OC(C)=O
InChIInChI=1S/C9H17FO2/c1-6-9(5,10)8(3,4)12-7(2)11/h6H2,1-5H3
InChIKeyJYBHZCRKMMRURI-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2,3-dimethylpentan-2-yl) acetate?
The IUPAC name of (3-fluoro-2,3-dimethylpentan-2-yl) acetate (CID 163697384) is (3-fluoro-2,3-dimethylpentan-2-yl) acetate.
What is the SMILES notation for (3-fluoro-2,3-dimethylpentan-2-yl) acetate?
The canonical SMILES for (3-fluoro-2,3-dimethylpentan-2-yl) acetate is CCC(C)(F)C(C)(C)OC(C)=O.
What is the InChIKey of (3-fluoro-2,3-dimethylpentan-2-yl) acetate?
The InChIKey is JYBHZCRKMMRURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO2/c1-6-9(5,10)8(3,4)12-7(2)11/h6H2,1-5H3.
What are the key properties of (3-fluoro-2,3-dimethylpentan-2-yl) acetate?
(3-fluoro-2,3-dimethylpentan-2-yl) acetate has a molecular weight of 176.23 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2,3-dimethylpentan-2-yl) acetate is sourced from PubChem (CID 163697384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).