(2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane

C18H26FN — CID 10039085

IUPAC(2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane
SMILESCCCC[C@@H]1C2[C@@H](F)CC(C[C@@H]1c1ccccc1)N2C
InChIInChI=1S/C18H26FN/c1-3-4-10-15-16(13-8-6-5-7-9-13)11-14-12-17(19)18(15)20(14)2/h5-9,14-18H,3-4,10-12H2,1-2H3/t14?,15-,16+,17-,18?/m0/s1
InChIKeyJSDRYBZQSFSSDP-RGUZKJPTSA-N
MW275.41 g/mol
LogP4.39
Rot. Bonds4

About (2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane

(2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane (PubChem CID 10039085) has the molecular formula C18H26FN and a molecular weight of 275.41 g/mol. Its IUPAC name is (2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane
PubChem CID10039085
Molecular FormulaC18H26FN
Molecular Weight275.41 g/mol
Exact Mass275.20
IUPAC Name(2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane
SMILESCCCC[C@@H]1C2[C@@H](F)CC(C[C@@H]1c1ccccc1)N2C
InChIInChI=1S/C18H26FN/c1-3-4-10-15-16(13-8-6-5-7-9-13)11-14-12-17(19)18(15)20(14)2/h5-9,14-18H,3-4,10-12H2,1-2H3/t14?,15-,16+,17-,18?/m0/s1
InChIKeyJSDRYBZQSFSSDP-RGUZKJPTSA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane (CID 10039085) is (2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane is CCCC[C@@H]1C2[C@@H](F)CC(C[C@@H]1c1ccccc1)N2C.
What is the InChIKey of (2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
The InChIKey is JSDRYBZQSFSSDP-RGUZKJPTSA-N. The full InChI is InChI=1S/C18H26FN/c1-3-4-10-15-16(13-8-6-5-7-9-13)11-14-12-17(19)18(15)20(14)2/h5-9,14-18H,3-4,10-12H2,1-2H3/t14?,15-,16+,17-,18?/m0/s1.
What are the key properties of (2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane?
(2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane has a molecular weight of 275.41 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7S)-2-butyl-7-fluoro-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10039085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).