2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one

C12H18FNO — CID 154691747

IUPAC2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(F)=C(N2CCCC2)C1
InChIInChI=1S/C12H18FNO/c1-12(2)7-9(11(13)10(15)8-12)14-5-3-4-6-14/h3-8H2,1-2H3
InChIKeyDLILUVNANAHIPA-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.65
Rot. Bonds1

About 2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one

2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one (PubChem CID 154691747) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
PubChem CID154691747
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(F)=C(N2CCCC2)C1
InChIInChI=1S/C12H18FNO/c1-12(2)7-9(11(13)10(15)8-12)14-5-3-4-6-14/h3-8H2,1-2H3
InChIKeyDLILUVNANAHIPA-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The IUPAC name of 2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one (CID 154691747) is 2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The canonical SMILES for 2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one is CC1(C)CC(=O)C(F)=C(N2CCCC2)C1.
What is the InChIKey of 2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The InChIKey is DLILUVNANAHIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-12(2)7-9(11(13)10(15)8-12)14-5-3-4-6-14/h3-8H2,1-2H3.
What are the key properties of 2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one has a molecular weight of 211.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one is sourced from PubChem (CID 154691747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).