[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone

C18H16FN3O4 — CID 579725

IUPAC[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H16FN3O4/c19-16-4-2-1-3-15(16)18(24)21-11-9-20(10-12-21)17(23)13-5-7-14(8-6-13)22(25)26/h1-8H,9-12H2
InChIKeyLUTLFIJPYPTLRA-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.33
Rot. Bonds3

About [4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone

[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 579725) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is [4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID579725
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H16FN3O4/c19-16-4-2-1-3-15(16)18(24)21-11-9-20(10-12-21)17(23)13-5-7-14(8-6-13)22(25)26/h1-8H,9-12H2
InChIKeyLUTLFIJPYPTLRA-UHFFFAOYSA-N
XLogP2.33
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
(4-bromophenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365249
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 146048643
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
(2-fluorophenyl)-[4-(4-methyl-3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78851286
3-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10116422
(3,4-dimethylphenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365044
[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119282152
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone (CID 579725) is [4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is LUTLFIJPYPTLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c19-16-4-2-1-3-15(16)18(24)21-11-9-20(10-12-21)17(23)13-5-7-14(8-6-13)22(25)26/h1-8H,9-12H2.
What are the key properties of [4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 357.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 579725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).