2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile

C18H15F2N3O — CID 38618980

IUPAC2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H15F2N3O/c19-14-4-1-3-13(11-14)18(24)23-9-7-22(8-10-23)17-6-2-5-16(20)15(17)12-21/h1-6,11H,7-10H2
InChIKeyWUXNIDQNPGMDIG-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.80
Rot. Bonds2

About 2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 38618980) has the molecular formula C18H15F2N3O and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
PubChem CID38618980
Molecular FormulaC18H15F2N3O
Molecular Weight327.33 g/mol
Exact Mass327.12
IUPAC Name2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H15F2N3O/c19-14-4-1-3-13(11-14)18(24)23-9-7-22(8-10-23)17-6-2-5-16(20)15(17)12-21/h1-6,11H,7-10H2
InChIKeyWUXNIDQNPGMDIG-UHFFFAOYSA-N
XLogP2.80
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide
CID 33282991
2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile
CID 38619867
2-fluoro-6-[4-[4-(5-methylpyrazol-1-yl)benzoyl]piperazin-1-yl]benzonitrile
CID 38617731
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile
CID 38620442
[4-(3,4-difluorophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 86345157
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 752975

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile (CID 38618980) is 2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile is N#Cc1c(F)cccc1N1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is WUXNIDQNPGMDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O/c19-14-4-1-3-13(11-14)18(24)23-9-7-22(8-10-23)17-6-2-5-16(20)15(17)12-21/h1-6,11H,7-10H2.
What are the key properties of 2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 327.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 38618980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).