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

C12H15ClFN3O2 — CID 137377374

IUPAC4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
SMILESCC1CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C12H15ClFN3O2/c1-8-7-16(4-3-15(8)2)11-6-10(14)9(13)5-12(11)17(18)19/h5-6,8H,3-4,7H2,1-2H3
InChIKeyODOKHLYTKIDEDO-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.53
Rot. Bonds2

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

4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine (PubChem CID 137377374) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is 4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine.

Molecular Properties

Compound Name4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
PubChem CID137377374
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Name4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
SMILESCC1CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C12H15ClFN3O2/c1-8-7-16(4-3-15(8)2)11-6-10(14)9(13)5-12(11)17(18)19/h5-6,8H,3-4,7H2,1-2H3
InChIKeyODOKHLYTKIDEDO-UHFFFAOYSA-N
XLogP2.53
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.53
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

(2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377429
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311
(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
1-(4-chloro-5-fluoro-2-nitrophenyl)-2,5-dimethylpiperazine
CID 66079570
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 63620581
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
[4-(4-chloro-5-fluoro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779331
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
CID 7070875
1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 66078140
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine?
The IUPAC name of 4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine (CID 137377374) is 4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine.
What is the SMILES notation for 4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine?
The canonical SMILES for 4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine is CC1CN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CCN1C.
What is the InChIKey of 4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine?
The InChIKey is ODOKHLYTKIDEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-8-7-16(4-3-15(8)2)11-6-10(14)9(13)5-12(11)17(18)19/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine?
4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine has a molecular weight of 287.72 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine is sourced from PubChem (CID 137377374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).