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

C14H18ClF2NO — CID 68673996

IUPAC(1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCl.Fc1ccc(COC2C[C@H]3CC[C@@H](C2)N3)cc1F
InChIInChI=1S/C14H17F2NO.ClH/c15-13-4-1-9(5-14(13)16)8-18-12-6-10-2-3-11(7-12)17-10;/h1,4-5,10-12,17H,2-3,6-8H2;1H/t10-,11+,12?;
InChIKeyHZJWYQAONDJOIW-ZLURZNERSA-N
MW289.75 g/mol
LogP3.19
Rot. Bonds3

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

(1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 68673996) has the molecular formula C14H18ClF2NO and a molecular weight of 289.75 g/mol. Its IUPAC name is (1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID68673996
Molecular FormulaC14H18ClF2NO
Molecular Weight289.75 g/mol
Exact Mass289.10
IUPAC Name(1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCl.Fc1ccc(COC2C[C@H]3CC[C@@H](C2)N3)cc1F
InChIInChI=1S/C14H17F2NO.ClH/c15-13-4-1-9(5-14(13)16)8-18-12-6-10-2-3-11(7-12)17-10;/h1,4-5,10-12,17H,2-3,6-8H2;1H/t10-,11+,12?;
InChIKeyHZJWYQAONDJOIW-ZLURZNERSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride (CID 68673996) is (1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride is Cl.Fc1ccc(COC2C[C@H]3CC[C@@H](C2)N3)cc1F.
What is the InChIKey of (1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is HZJWYQAONDJOIW-ZLURZNERSA-N. The full InChI is InChI=1S/C14H17F2NO.ClH/c15-13-4-1-9(5-14(13)16)8-18-12-6-10-2-3-11(7-12)17-10;/h1,4-5,10-12,17H,2-3,6-8H2;1H/t10-,11+,12?;.
What are the key properties of (1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
(1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 289.75 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 68673996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).