(1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride

C15H20ClF2NO — CID 68676268

IUPAC(1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCl.FC(F)c1ccccc1COC1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C15H19F2NO.ClH/c16-15(17)14-4-2-1-3-10(14)9-19-13-7-11-5-6-12(8-13)18-11;/h1-4,11-13,15,18H,5-9H2;1H/t11-,12+,13?;
InChIKeyAHCILIHOPAAFSW-KOQCZNHOSA-N
MW303.78 g/mol
LogP3.85
Rot. Bonds4

About (1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride

(1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 68676268) has the molecular formula C15H20ClF2NO and a molecular weight of 303.78 g/mol. Its IUPAC name is (1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID68676268
Molecular FormulaC15H20ClF2NO
Molecular Weight303.78 g/mol
Exact Mass303.12
IUPAC Name(1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCl.FC(F)c1ccccc1COC1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C15H19F2NO.ClH/c16-15(17)14-4-2-1-3-10(14)9-19-13-7-11-5-6-12(8-13)18-11;/h1-4,11-13,15,18H,5-9H2;1H/t11-,12+,13?;
InChIKeyAHCILIHOPAAFSW-KOQCZNHOSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.78
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride with MolForge

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Related Compounds

3H-spiro[2-benzofuran-1,4'-piperidine]
CID 10442498
4-(Benzyloxy)piperidine
CID 3157460
(1S,5R)-8-methyl-3-[(2-methylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
CID 10567799
AHN 1-055 hydrochloride;AHN 1-055 hydrochloride;AHN 1055 hydrochloride
CID 45260711
Deptropine Citrate EP Impurity D
CID 200516
3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane
CID 10042207
2-(3-(Bis(4-fluorophenyl)methoxy)-8-aza-bicyclo[3.2.1]octan-8-yl)ethanamine
CID 10044800
2-[(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]ethanamine
CID 10499540
(1R,5S)-8-methyl-3-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
CID 10762016
3-[Bis-(4-fluoro-phenyl)-methoxy]-8-but-3-enyl-8-aza-bicyclo[3.2.1]octane
CID 12066263
4-{3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]oct-8-yl}-butylamine
CID 44342205
3-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane
CID 44582870

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride (CID 68676268) is (1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride is Cl.FC(F)c1ccccc1COC1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of (1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is AHCILIHOPAAFSW-KOQCZNHOSA-N. The full InChI is InChI=1S/C15H19F2NO.ClH/c16-15(17)14-4-2-1-3-10(14)9-19-13-7-11-5-6-12(8-13)18-11;/h1-4,11-13,15,18H,5-9H2;1H/t11-,12+,13?;.
What are the key properties of (1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
(1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 303.78 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[2-(difluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 68676268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).