5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile

C19H19ClFN3O — CID 133302007

IUPAC5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
SMILESCOc1ccc(CN2CCN(c3ccc(Cl)cc3C#N)CC2)cc1F
InChIInChI=1S/C19H19ClFN3O/c1-25-19-5-2-14(10-17(19)21)13-23-6-8-24(9-7-23)18-4-3-16(20)11-15(18)12-22/h2-5,10-11H,6-9,13H2,1H3
InChIKeyRZLXSWALEIMACA-UHFFFAOYSA-N
MW359.83 g/mol
LogP3.68
Rot. Bonds4

About 5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile

5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 133302007) has the molecular formula C19H19ClFN3O and a molecular weight of 359.83 g/mol. Its IUPAC name is 5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
PubChem CID133302007
Molecular FormulaC19H19ClFN3O
Molecular Weight359.83 g/mol
Exact Mass359.12
IUPAC Name5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
SMILESCOc1ccc(CN2CCN(c3ccc(Cl)cc3C#N)CC2)cc1F
InChIInChI=1S/C19H19ClFN3O/c1-25-19-5-2-14(10-17(19)21)13-23-6-8-24(9-7-23)18-4-3-16(20)11-15(18)12-22/h2-5,10-11H,6-9,13H2,1H3
InChIKeyRZLXSWALEIMACA-UHFFFAOYSA-N
XLogP3.68
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133286179
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
5-chloro-2-[4-(2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62776920
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 171994632
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 91359286
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
5-chloro-2-[2-(4-chlorophenyl)-4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]benzonitrile
CID 59261837
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile
CID 42923888
(2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile
CID 32528221

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile (CID 133302007) is 5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile is COc1ccc(CN2CCN(c3ccc(Cl)cc3C#N)CC2)cc1F.
What is the InChIKey of 5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is RZLXSWALEIMACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O/c1-25-19-5-2-14(10-17(19)21)13-23-6-8-24(9-7-23)18-4-3-16(20)11-15(18)12-22/h2-5,10-11H,6-9,13H2,1H3.
What are the key properties of 5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile?
5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 359.83 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133302007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).