1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine

C12H15ClFN3O2 — CID 66079311

IUPAC1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
SMILESCC1CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CC(C)N1
InChIInChI=1S/C12H15ClFN3O2/c1-7-5-16(6-8(2)15-7)11-4-10(14)9(13)3-12(11)17(18)19/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyPMCCDDZZVCEDBE-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.57
Rot. Bonds2

About 1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine

1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine (PubChem CID 66079311) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is 1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine.

Molecular Properties

Compound Name1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
PubChem CID66079311
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Name1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
SMILESCC1CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CC(C)N1
InChIInChI=1S/C12H15ClFN3O2/c1-7-5-16(6-8(2)15-7)11-4-10(14)9(13)3-12(11)17(18)19/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyPMCCDDZZVCEDBE-UHFFFAOYSA-N
XLogP2.57
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377374
1-(4-chloro-5-fluoro-2-nitrophenyl)-2,5-dimethylpiperazine
CID 66079570
(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
CID 107225312
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
[4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779331
(3R,5R)-3,5-dimethyl-1-(2-nitrophenyl)piperazine
CID 7059973
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754
7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6-fluoro-3-nitroquinolin-4-one
CID 4137677
1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 66078140
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658065

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine?
The IUPAC name of 1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine (CID 66079311) is 1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine.
What is the SMILES notation for 1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine?
The canonical SMILES for 1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine is CC1CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CC(C)N1.
What is the InChIKey of 1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine?
The InChIKey is PMCCDDZZVCEDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-7-5-16(6-8(2)15-7)11-4-10(14)9(13)3-12(11)17(18)19/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine?
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine has a molecular weight of 287.72 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine is sourced from PubChem (CID 66079311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).