(1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane

C21H24FN — CID 98114778

IUPAC(1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(C2C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2F)cc1
InChIInChI=1S/C21H24FN/c1-15-6-8-16(9-7-15)18-12-19-10-11-20(13-18)23(19)14-17-4-2-3-5-21(17)22/h2-9,18-20H,10-14H2,1H3/t19-,20-/m0/s1
InChIKeyLVUNXLQSNWTIHG-PMACEKPBSA-N
MW309.43 g/mol
LogP5.04
Rot. Bonds3

About (1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane

(1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane (PubChem CID 98114778) has the molecular formula C21H24FN and a molecular weight of 309.43 g/mol. Its IUPAC name is (1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
PubChem CID98114778
Molecular FormulaC21H24FN
Molecular Weight309.43 g/mol
Exact Mass309.19
IUPAC Name(1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(C2C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2F)cc1
InChIInChI=1S/C21H24FN/c1-15-6-8-16(9-7-15)18-12-19-10-11-20(13-18)23(19)14-17-4-2-3-5-21(17)22/h2-9,18-20H,10-14H2,1H3/t19-,20-/m0/s1
InChIKeyLVUNXLQSNWTIHG-PMACEKPBSA-N
XLogP5.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane (CID 98114778) is (1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane is Cc1ccc(C2C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2F)cc1.
What is the InChIKey of (1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is LVUNXLQSNWTIHG-PMACEKPBSA-N. The full InChI is InChI=1S/C21H24FN/c1-15-6-8-16(9-7-15)18-12-19-10-11-20(13-18)23(19)14-17-4-2-3-5-21(17)22/h2-9,18-20H,10-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of (1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane?
(1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 309.43 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 98114778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).