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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Related Compounds

1-(5-ethyl-2-fluoro-4-methylphenyl)piperazine
CID 155722191
5-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-2-pentan-3-ylsulfanyl-1H-benzimidazole;dihydrochloride
CID 22272939
[1-cyclopropyl-7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-6-fluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902762
2-(1,4-diazabicyclo[3.2.1]octan-4-yl)-5,6-dimethyl-[1,3]oxazolo[4,5-b]pyridine
CID 11715849
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 172705699
4-[(2-ethoxyphenyl)methyl]-1,4-diazabicyclo[3.2.1]octane
CID 154772261
(2R)-1-(2,5-difluoro-4-methylphenyl)-2,4-dimethylpiperazine
CID 176723386
1-(2,5-difluoro-4-methylphenyl)-3-propyl-1,4-diazepane-2,5-dione
CID 103587690
5-cyclopropyl-8-fluoro-7-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 103594537
1-(2,5-difluoro-4-methylphenyl)-2-methyl-5-propylpiperazine
CID 103587633
ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate
CID 70669914

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).