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

C18H17ClFN3O — CID 133348150

IUPAC2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccc(N2CCN(c3ccc(C#N)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C18H17ClFN3O/c1-24-18-5-4-15(11-17(18)20)23-8-6-22(7-9-23)14-3-2-13(12-21)16(19)10-14/h2-5,10-11H,6-9H2,1H3
InChIKeyHMHQNQISSNSRHV-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.69
Rot. Bonds3

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

2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile (PubChem CID 133348150) has the molecular formula C18H17ClFN3O and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile
PubChem CID133348150
Molecular FormulaC18H17ClFN3O
Molecular Weight345.81 g/mol
Exact Mass345.10
IUPAC Name2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile
SMILESCOc1ccc(N2CCN(c3ccc(C#N)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C18H17ClFN3O/c1-24-18-5-4-15(11-17(18)20)23-8-6-22(7-9-23)14-3-2-13(12-21)16(19)10-14/h2-5,10-11H,6-9H2,1H3
InChIKeyHMHQNQISSNSRHV-UHFFFAOYSA-N
XLogP3.69
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118884111
2-chloro-4-[4-(2,2-difluoroethyl)piperazin-1-yl]benzonitrile
CID 133300121
2-chloro-4-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 133297719
2-chloro-4-[4-(3,5-dimethoxyanilino)piperidin-1-yl]benzonitrile
CID 133337445
2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
CID 63343668
4-(4-acetyl-1,4-diazepan-1-yl)-2-chlorobenzonitrile
CID 62947155
5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133302007
1-but-1-en-2-yl-4-(3-fluoro-4-methoxyphenyl)piperazine
CID 70346613
2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid
CID 62945990
(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine
CID 67332275
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine
CID 133348181

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile (CID 133348150) is 2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile is COc1ccc(N2CCN(c3ccc(C#N)c(Cl)c3)CC2)cc1F.
What is the InChIKey of 2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile?
The InChIKey is HMHQNQISSNSRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O/c1-24-18-5-4-15(11-17(18)20)23-8-6-22(7-9-23)14-3-2-13(12-21)16(19)10-14/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile?
2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile has a molecular weight of 345.81 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133348150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).