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

C21H25FN+ — CID 7476883

IUPAC(1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane
SMILESCc1ccc(C2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2F)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/p+1/t18?,19-,20+
InChIKeyLVUNXLQSNWTIHG-IHWFROFDSA-O
MW310.44 g/mol
LogP3.63
Rot. Bonds3

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

(1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane (PubChem CID 7476883) has the molecular formula C21H25FN+ and a molecular weight of 310.44 g/mol. Its IUPAC name is (1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane
PubChem CID7476883
Molecular FormulaC21H25FN+
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane
SMILESCc1ccc(C2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2F)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/p+1/t18?,19-,20+
InChIKeyLVUNXLQSNWTIHG-IHWFROFDSA-O
XLogP3.63
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane (CID 7476883) is (1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane is Cc1ccc(C2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2F)cc1.
What is the InChIKey of (1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane?
The InChIKey is LVUNXLQSNWTIHG-IHWFROFDSA-O. 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/p+1/t18?,19-,20+.
What are the key properties of (1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane?
(1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane has a molecular weight of 310.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 7476883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).