2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one

C10H15FO — CID 91511952

IUPAC2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1CCC(=O)C(F)C1C
InChIInChI=1S/C10H15FO/c1-6(2)8-4-5-9(12)10(11)7(8)3/h7-8,10H,1,4-5H2,2-3H3
InChIKeyQGVYWIGLWNTXSA-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.52
Rot. Bonds1

About 2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one

2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 91511952) has the molecular formula C10H15FO and a molecular weight of 170.23 g/mol. Its IUPAC name is 2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one
PubChem CID91511952
Molecular FormulaC10H15FO
Molecular Weight170.23 g/mol
Exact Mass170.11
IUPAC Name2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1CCC(=O)C(F)C1C
InChIInChI=1S/C10H15FO/c1-6(2)8-4-5-9(12)10(11)7(8)3/h7-8,10H,1,4-5H2,2-3H3
InChIKeyQGVYWIGLWNTXSA-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of 2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one (CID 91511952) is 2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for 2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one is C=C(C)C1CCC(=O)C(F)C1C.
What is the InChIKey of 2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is QGVYWIGLWNTXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO/c1-6(2)8-4-5-9(12)10(11)7(8)3/h7-8,10H,1,4-5H2,2-3H3.
What are the key properties of 2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one?
2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 170.23 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-4-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 91511952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).