6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane

C16H22FN — CID 154984820

IUPAC6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane
SMILESCC(C)(C)C12CCN(c3ccc(F)cc3)CC1C2
InChIInChI=1S/C16H22FN/c1-15(2,3)16-8-9-18(11-12(16)10-16)14-6-4-13(17)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyTUPJWXJOGQQWTO-UHFFFAOYSA-N
MW247.36 g/mol
LogP4.09
Rot. Bonds1

About 6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane

6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 154984820) has the molecular formula C16H22FN and a molecular weight of 247.36 g/mol. Its IUPAC name is 6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane
PubChem CID154984820
Molecular FormulaC16H22FN
Molecular Weight247.36 g/mol
Exact Mass247.17
IUPAC Name6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane
SMILESCC(C)(C)C12CCN(c3ccc(F)cc3)CC1C2
InChIInChI=1S/C16H22FN/c1-15(2,3)16-8-9-18(11-12(16)10-16)14-6-4-13(17)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyTUPJWXJOGQQWTO-UHFFFAOYSA-N
XLogP4.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-fluorophenyl)-N,4,4-trimethylpiperidin-3-amine
CID 117025355
3,3-difluoro-1-(4-fluorophenyl)pyrrolidine
CID 117007610
2-(difluoromethyl)-4-(4-fluorophenyl)-1-methylpiperazine
CID 90268032
1-(4-fluorophenyl)-4-sulfanylpiperazine
CID 123797629
(3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 170208688
3-cyclopropyl-1-(4-fluorophenyl)-3-methyl-1,4-diazepane
CID 64945068
1-(4-tert-butylphenyl)-4,4-dimethylpiperidin-3-amine
CID 117025265
4-(4-fluorophenyl)-1-methylpiperazine-2-carboxylic acid
CID 66509723
8-(4-fluorophenyl)-2,8-diazaspiro[4.5]decane
CID 59505678
1-(4-fluorophenyl)-4,6-dimethyl-1,5-diazocane
CID 54973091
1-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862649
2-[1-(4-fluorophenyl)piperidin-3-yl]ethanol
CID 117025995

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane (CID 154984820) is 6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane is CC(C)(C)C12CCN(c3ccc(F)cc3)CC1C2.
What is the InChIKey of 6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is TUPJWXJOGQQWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN/c1-15(2,3)16-8-9-18(11-12(16)10-16)14-6-4-13(17)5-7-14/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane?
6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 247.36 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(4-fluorophenyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 154984820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).