2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile

C18H14F3N3O — CID 33284080

IUPAC2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H14F3N3O/c19-12-4-5-13(16(21)10-12)18(25)24-8-6-23(7-9-24)17-3-1-2-15(20)14(17)11-22/h1-5,10H,6-9H2
InChIKeyDTFNBWKAWWUNCJ-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.94
Rot. Bonds2

About 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile

2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 33284080) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
PubChem CID33284080
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H14F3N3O/c19-12-4-5-13(16(21)10-12)18(25)24-8-6-23(7-9-24)17-3-1-2-15(20)14(17)11-22/h1-5,10H,6-9H2
InChIKeyDTFNBWKAWWUNCJ-UHFFFAOYSA-N
XLogP2.94
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
2-fluoro-6-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]piperazin-1-yl]benzonitrile
CID 55849864
2-fluoro-6-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]benzonitrile
CID 38615630
2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile
CID 38619867
2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 33277567
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110808161
2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile
CID 38620442
2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile
CID 91661012
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
3,5-dichloro-N-[4-[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]phenyl]benzamide
CID 33282991

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile (CID 33284080) is 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1N1CCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is DTFNBWKAWWUNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c19-12-4-5-13(16(21)10-12)18(25)24-8-6-23(7-9-24)17-3-1-2-15(20)14(17)11-22/h1-5,10H,6-9H2.
What are the key properties of 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile?
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 345.32 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 33284080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).