(3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

C19H21F2N3O — CID 95193256

IUPAC(3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1ccc(Oc2ncccc2CN[C@H]2CN3CCC2CC3)cc1F
InChIInChI=1S/C19H21F2N3O/c20-16-4-3-15(10-17(16)21)25-19-14(2-1-7-22-19)11-23-18-12-24-8-5-13(18)6-9-24/h1-4,7,10,13,18,23H,5-6,8-9,11-12H2/t18-/m0/s1
InChIKeyKVCIFETYQZWLNO-SFHVURJKSA-N
MW345.39 g/mol
LogP3.34
Rot. Bonds5

About (3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

(3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 95193256) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is (3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID95193256
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC Name(3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1ccc(Oc2ncccc2CN[C@H]2CN3CCC2CC3)cc1F
InChIInChI=1S/C19H21F2N3O/c20-16-4-3-15(10-17(16)21)25-19-14(2-1-7-22-19)11-23-18-12-24-8-5-13(18)6-9-24/h1-4,7,10,13,18,23H,5-6,8-9,11-12H2/t18-/m0/s1
InChIKeyKVCIFETYQZWLNO-SFHVURJKSA-N
XLogP3.34
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

(3R)-N-[[2-(2-methoxyphenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 95228435
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]thian-4-amine
CID 42522770
N-[[2-(4-bromo-3-fluorophenoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 65201430
N-[(2-methoxy-3-pyridinyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364324
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158933
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-3,3-dimethylbutanamide
CID 56739429
N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 142748266
N-[(2-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158962
(2R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95208009
N-[[2-(1,3-benzodioxol-5-yloxy)-3-pyridinyl]methyl]cyclopropanamine
CID 62298280
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]furan-2-carboxamide
CID 25289025
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-6-propan-2-ylpyridazin-3-amine
CID 56701060

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 95193256) is (3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is Fc1ccc(Oc2ncccc2CN[C@H]2CN3CCC2CC3)cc1F.
What is the InChIKey of (3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is KVCIFETYQZWLNO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21F2N3O/c20-16-4-3-15(10-17(16)21)25-19-14(2-1-7-22-19)11-23-18-12-24-8-5-13(18)6-9-24/h1-4,7,10,13,18,23H,5-6,8-9,11-12H2/t18-/m0/s1.
What are the key properties of (3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
(3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 345.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 95193256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).