1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one

C12H21FO2 — CID 130455864

IUPAC1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)C1(CF)CCCCO1
InChIInChI=1S/C12H21FO2/c1-3-6-10(2)11(14)12(9-13)7-4-5-8-15-12/h10H,3-9H2,1-2H3
InChIKeyBWOHTIQCUQQUJC-UHFFFAOYSA-N
MW216.30 g/mol
LogP2.90
Rot. Bonds5

About 1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one

1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one (PubChem CID 130455864) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one
PubChem CID130455864
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Name1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one
SMILESCCCC(C)C(=O)C1(CF)CCCCO1
InChIInChI=1S/C12H21FO2/c1-3-6-10(2)11(14)12(9-13)7-4-5-8-15-12/h10H,3-9H2,1-2H3
InChIKeyBWOHTIQCUQQUJC-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one?
The IUPAC name of 1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one (CID 130455864) is 1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one?
The canonical SMILES for 1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one is CCCC(C)C(=O)C1(CF)CCCCO1.
What is the InChIKey of 1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one?
The InChIKey is BWOHTIQCUQQUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO2/c1-3-6-10(2)11(14)12(9-13)7-4-5-8-15-12/h10H,3-9H2,1-2H3.
What are the key properties of 1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one?
1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one has a molecular weight of 216.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)oxan-2-yl]-2-methylpentan-1-one is sourced from PubChem (CID 130455864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).