1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine

C13H18FN3O3 — CID 64983519

IUPAC1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine
SMILESCOc1cc(N2CC(C)NCC2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3/c1-8-7-16(9(2)6-15-8)11-5-13(20-3)10(14)4-12(11)17(18)19/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyBNJVXFBYHMWIAX-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.93
Rot. Bonds3

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

1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine (PubChem CID 64983519) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine.

Molecular Properties

Compound Name1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine
PubChem CID64983519
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine
SMILESCOc1cc(N2CC(C)NCC2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3/c1-8-7-16(9(2)6-15-8)11-5-13(20-3)10(14)4-12(11)17(18)19/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyBNJVXFBYHMWIAX-UHFFFAOYSA-N
XLogP1.93
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(4-chloro-5-fluoro-2-nitrophenyl)-2,5-dimethylpiperazine
CID 66079570
(2S,5R)-1-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazine
CID 68593129
1-(2,3-difluoro-6-nitrophenyl)-2,5-dimethylpiperazine
CID 64983469
5-(2-fluoro-5-methoxy-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 107260502
[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine
CID 107260534
3-(4-fluoro-5-methoxy-2-nitrophenoxy)azetidine
CID 63599233
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
[1-(2-fluoro-5-methoxy-4-nitrophenyl)-6-methylpiperidin-3-yl]methanamine
CID 107260481
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115317049
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 103976874
[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 71970970
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine?
The IUPAC name of 1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine (CID 64983519) is 1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine.
What is the SMILES notation for 1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine?
The canonical SMILES for 1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine is COc1cc(N2CC(C)NCC2C)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine?
The InChIKey is BNJVXFBYHMWIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-8-7-16(9(2)6-15-8)11-5-13(20-3)10(14)4-12(11)17(18)19/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of 1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine?
1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine has a molecular weight of 283.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-5-methoxy-2-nitrophenyl)-2,5-dimethylpiperazine is sourced from PubChem (CID 64983519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).