3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one

C11H18F4O2 — CID 10956236

IUPAC3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one
SMILESCCCCCC(=O)C(F)(C(C)OC)C(F)(F)F
InChIInChI=1S/C11H18F4O2/c1-4-5-6-7-9(16)10(12,8(2)17-3)11(13,14)15/h8H,4-7H2,1-3H3
InChIKeyVXWVCJAJNUWIQS-UHFFFAOYSA-N
MW258.25 g/mol
LogP3.44
Rot. Bonds7

About 3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one

3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one (PubChem CID 10956236) has the molecular formula C11H18F4O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one.

Molecular Properties

Compound Name3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one
PubChem CID10956236
Molecular FormulaC11H18F4O2
Molecular Weight258.25 g/mol
Exact Mass258.12
IUPAC Name3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one
SMILESCCCCCC(=O)C(F)(C(C)OC)C(F)(F)F
InChIInChI=1S/C11H18F4O2/c1-4-5-6-7-9(16)10(12,8(2)17-3)11(13,14)15/h8H,4-7H2,1-3H3
InChIKeyVXWVCJAJNUWIQS-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one?
The IUPAC name of 3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one (CID 10956236) is 3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one.
What is the SMILES notation for 3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one?
The canonical SMILES for 3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one is CCCCCC(=O)C(F)(C(C)OC)C(F)(F)F.
What is the InChIKey of 3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one?
The InChIKey is VXWVCJAJNUWIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F4O2/c1-4-5-6-7-9(16)10(12,8(2)17-3)11(13,14)15/h8H,4-7H2,1-3H3.
What are the key properties of 3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one?
3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one has a molecular weight of 258.25 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-3-(trifluoromethyl)nonan-4-one is sourced from PubChem (CID 10956236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).