(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile

C14H18FN3O — CID 171306811

IUPAC(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCOc1ccc(F)cc1[C@@H](CC#N)N1CCNCC1
InChIInChI=1S/C14H18FN3O/c1-19-14-3-2-11(15)10-12(14)13(4-5-16)18-8-6-17-7-9-18/h2-3,10,13,17H,4,6-9H2,1H3/t13-/m1/s1
InChIKeyAKQWGXPDJXYEMH-CYBMUJFWSA-N
MW263.32 g/mol
LogP1.69
Rot. Bonds4

About (3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306811) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is (3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306811
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCOc1ccc(F)cc1[C@@H](CC#N)N1CCNCC1
InChIInChI=1S/C14H18FN3O/c1-19-14-3-2-11(15)10-12(14)13(4-5-16)18-8-6-17-7-9-18/h2-3,10,13,17H,4,6-9H2,1H3/t13-/m1/s1
InChIKeyAKQWGXPDJXYEMH-CYBMUJFWSA-N
XLogP1.69
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171307198
1-[(1R)-3-fluoro-1-(5-fluoro-2-methoxyphenyl)propyl]piperazine;hydrochloride
CID 171170190
(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
(3R)-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306932
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171164790
(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305920
(3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305955
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pentyl]piperazine;hydrochloride
CID 171164755
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile (CID 171306811) is (3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile is COc1ccc(F)cc1[C@@H](CC#N)N1CCNCC1.
What is the InChIKey of (3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is AKQWGXPDJXYEMH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-19-14-3-2-11(15)10-12(14)13(4-5-16)18-8-6-17-7-9-18/h2-3,10,13,17H,4,6-9H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 263.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).