3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile

C14H18FN3O — CID 69080468

IUPAC3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
SMILESCOc1ccc(F)cc1N1CCN(CCC#N)CC1
InChIInChI=1S/C14H18FN3O/c1-19-14-4-3-12(15)11-13(14)18-9-7-17(8-10-18)6-2-5-16/h3-4,11H,2,6-10H2,1H3
InChIKeyDUOAVJZSOBAZNB-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.87
Rot. Bonds4

About 3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile

3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile (PubChem CID 69080468) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
PubChem CID69080468
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile
SMILESCOc1ccc(F)cc1N1CCN(CCC#N)CC1
InChIInChI=1S/C14H18FN3O/c1-19-14-4-3-12(15)11-13(14)18-9-7-17(8-10-18)6-2-5-16/h3-4,11H,2,6-10H2,1H3
InChIKeyDUOAVJZSOBAZNB-UHFFFAOYSA-N
XLogP1.87
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 11440314
3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 2915650
1-(5-fluoro-2-methoxyphenyl)piperazine;hydrochloride
CID 71756588
4-(5-fluoro-2-methoxyphenyl)-N-propylpiperazin-1-amine
CID 22371052
1-(5-fluoro-2-propan-2-yloxyphenyl)-4-propylpiperazine
CID 91805028
6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
CID 91579538
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3,4-trimethylpyrrolidine-2,5-dione
CID 11502029
3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 69079694
6-fluoro-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-indol-2-one
CID 10644504
4-methoxy-3-(4-propylpiperazin-1-yl)aniline
CID 166926125
5-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 69075403

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile (CID 69080468) is 3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile is COc1ccc(F)cc1N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile?
The InChIKey is DUOAVJZSOBAZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-19-14-4-3-12(15)11-13(14)18-9-7-17(8-10-18)6-2-5-16/h3-4,11H,2,6-10H2,1H3.
What are the key properties of 3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile?
3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile has a molecular weight of 263.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 69080468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).