(1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane

C13H15F2N — CID 58503511

IUPAC(1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C2C[C@H]3CC[C@@H](C2)N3)cc1F
InChIInChI=1S/C13H15F2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4,7,9-11,16H,2-3,5-6H2/t9?,10-,11+
InChIKeyZFZUKSDOUWUDON-FGWVZKOKSA-N
MW223.27 g/mol
LogP2.96
Rot. Bonds1

About (1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane

(1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane (PubChem CID 58503511) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is (1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane
PubChem CID58503511
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C2C[C@H]3CC[C@@H](C2)N3)cc1F
InChIInChI=1S/C13H15F2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4,7,9-11,16H,2-3,5-6H2/t9?,10-,11+
InChIKeyZFZUKSDOUWUDON-FGWVZKOKSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane
CID 22012229
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate
CID 176578719
(1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 124522674
(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 58503490
4-(3-bromocyclopentyl)-1,2-difluorobenzene
CID 64508939
3-(4-chloro-2,6-difluorophenyl)-8-azabicyclo[3.2.1]octane
CID 24904392
4-cyclopropyl-1,2-difluorobenzene;formic acid
CID 144529056
3-(8-azabicyclo[3.2.1]octan-3-yl)phenol;hydrobromide
CID 67026991
1,2-difluoro-4-(3-propylcyclobutyl)benzene
CID 19387615
(1R,5S)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 68673997
(1S,5R)-3-(3,5-dimethylphenyl)-8-azabicyclo[3.2.1]octane
CID 124522672
4-(4-tert-butylcyclohexyl)-1,2-difluorobenzene
CID 144902495

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane (CID 58503511) is (1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane is Fc1ccc(C2C[C@H]3CC[C@@H](C2)N3)cc1F.
What is the InChIKey of (1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is ZFZUKSDOUWUDON-FGWVZKOKSA-N. The full InChI is InChI=1S/C13H15F2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4,7,9-11,16H,2-3,5-6H2/t9?,10-,11+.
What are the key properties of (1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 223.27 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58503511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).