4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile

C18H14F3N3O — CID 113081066

IUPAC4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C18H14F3N3O/c19-15-6-5-14(16(20)17(15)21)18(25)24-9-7-23(8-10-24)13-3-1-12(11-22)2-4-13/h1-6H,7-10H2
InChIKeyHSPYNXRZEYPNSN-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.94
Rot. Bonds2

About 4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile

4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 113081066) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile
PubChem CID113081066
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C18H14F3N3O/c19-15-6-5-14(16(20)17(15)21)18(25)24-9-7-23(8-10-24)13-3-1-12(11-22)2-4-13/h1-6H,7-10H2
InChIKeyHSPYNXRZEYPNSN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[4-(4-bromophenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113077273
[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113078760
[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110363823
piperazin-1-yl-(2,3,4-trifluorophenyl)methanone;hydrochloride
CID 119401952
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
potassium 4-[4-(2,2,3,3-tetrafluoropropanoyl)piperazin-1-yl]benzonitrile
CID 177042331
4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 143289155
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 113073702
3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile
CID 2968393
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-cyano-2-fluorobenzamide
CID 3161433
4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26558740

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile (CID 113081066) is 4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3F)CC2)cc1.
What is the InChIKey of 4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is HSPYNXRZEYPNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c19-15-6-5-14(16(20)17(15)21)18(25)24-9-7-23(8-10-24)13-3-1-12(11-22)2-4-13/h1-6H,7-10H2.
What are the key properties of 4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile?
4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile 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 4-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 113081066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).