9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane

C17H24FN — CID 129110470

IUPAC9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane
SMILESCc1ccc(C2CCC3(CCNCC3)CC2)cc1F
InChIInChI=1S/C17H24FN/c1-13-2-3-15(12-16(13)18)14-4-6-17(7-5-14)8-10-19-11-9-17/h2-3,12,14,19H,4-11H2,1H3
InChIKeyMECRHSDPJNXFTE-UHFFFAOYSA-N
MW261.38 g/mol
LogP4.16
Rot. Bonds1

About 9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane

9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane (PubChem CID 129110470) has the molecular formula C17H24FN and a molecular weight of 261.38 g/mol. Its IUPAC name is 9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane
PubChem CID129110470
Molecular FormulaC17H24FN
Molecular Weight261.38 g/mol
Exact Mass261.19
IUPAC Name9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane
SMILESCc1ccc(C2CCC3(CCNCC3)CC2)cc1F
InChIInChI=1S/C17H24FN/c1-13-2-3-15(12-16(13)18)14-4-6-17(7-5-14)8-10-19-11-9-17/h2-3,12,14,19H,4-11H2,1H3
InChIKeyMECRHSDPJNXFTE-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane?
The IUPAC name of 9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane (CID 129110470) is 9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane?
The canonical SMILES for 9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane is Cc1ccc(C2CCC3(CCNCC3)CC2)cc1F.
What is the InChIKey of 9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane?
The InChIKey is MECRHSDPJNXFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN/c1-13-2-3-15(12-16(13)18)14-4-6-17(7-5-14)8-10-19-11-9-17/h2-3,12,14,19H,4-11H2,1H3.
What are the key properties of 9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane?
9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane has a molecular weight of 261.38 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluoro-4-methylphenyl)-3-azaspiro[5.5]undecane is sourced from PubChem (CID 129110470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).