(2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone

C18H16F3N3O3 — CID 69111066

IUPAC(2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCN(Cc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C18H16F3N3O3/c19-14-2-1-3-15(20)17(14)18(25)23-8-6-22(7-9-23)11-12-4-5-13(24(26)27)10-16(12)21/h1-5,10H,6-9,11H2
InChIKeyZGZBQYUQOLBVST-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.97
Rot. Bonds4

About (2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone

(2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 69111066) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone
PubChem CID69111066
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name(2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCN(Cc2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C18H16F3N3O3/c19-14-2-1-3-15(20)17(14)18(25)23-8-6-22(7-9-23)11-12-4-5-13(24(26)27)10-16(12)21/h1-5,10H,6-9,11H2
InChIKeyZGZBQYUQOLBVST-UHFFFAOYSA-N
XLogP2.97
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.97
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-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 146048643
4-[(2-fluorophenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 24626867
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 119933867
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 55733558
(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one
CID 67702916
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19292910
(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120660892

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone (CID 69111066) is (2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone is O=C(c1c(F)cccc1F)N1CCN(Cc2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of (2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is ZGZBQYUQOLBVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-14-2-1-3-15(20)17(14)18(25)23-8-6-22(7-9-23)11-12-4-5-13(24(26)27)10-16(12)21/h1-5,10H,6-9,11H2.
What are the key properties of (2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone?
(2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 379.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 69111066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).