4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane

C15H21FN2 — CID 155745766

IUPAC4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane
SMILESCCc1cc(N2CCN3CCC2C3)c(F)cc1C
InChIInChI=1S/C15H21FN2/c1-3-12-9-15(14(16)8-11(12)2)18-7-6-17-5-4-13(18)10-17/h8-9,13H,3-7,10H2,1-2H3
InChIKeyGCGFCVSKFGLXQG-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.59
Rot. Bonds2

About 4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane

4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane (PubChem CID 155745766) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane
PubChem CID155745766
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane
SMILESCCc1cc(N2CCN3CCC2C3)c(F)cc1C
InChIInChI=1S/C15H21FN2/c1-3-12-9-15(14(16)8-11(12)2)18-7-6-17-5-4-13(18)10-17/h8-9,13H,3-7,10H2,1-2H3
InChIKeyGCGFCVSKFGLXQG-UHFFFAOYSA-N
XLogP2.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane?
The IUPAC name of 4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane (CID 155745766) is 4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane?
The canonical SMILES for 4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane is CCc1cc(N2CCN3CCC2C3)c(F)cc1C.
What is the InChIKey of 4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane?
The InChIKey is GCGFCVSKFGLXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-3-12-9-15(14(16)8-11(12)2)18-7-6-17-5-4-13(18)10-17/h8-9,13H,3-7,10H2,1-2H3.
What are the key properties of 4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane?
4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane has a molecular weight of 248.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2-fluoro-4-methylphenyl)-1,4-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 155745766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).