(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone

C13H15F2N3O3 — CID 63634306

IUPAC(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C13H15F2N3O3/c1-8-7-17(4-3-16(8)2)13(19)9-5-10(14)11(15)6-12(9)18(20)21/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRKYMRBFBSPPPLL-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.65
Rot. Bonds2

About (4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone

(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone (PubChem CID 63634306) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is (4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
PubChem CID63634306
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C13H15F2N3O3/c1-8-7-17(4-3-16(8)2)13(19)9-5-10(14)11(15)6-12(9)18(20)21/h5-6,8H,3-4,7H2,1-2H3
InChIKeyRKYMRBFBSPPPLL-UHFFFAOYSA-N
XLogP1.65
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.65
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

(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 79990736
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792
(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115965153
(5-amino-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604305
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
(2-amino-5-nitro-3-pyridinyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 104589545
(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62186321
(4-fluoro-5-hydrazinyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 62238122
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656

Frequently Asked Questions

What is the IUPAC name of (4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone (CID 63634306) is (4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])CCN1C.
What is the InChIKey of (4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
The InChIKey is RKYMRBFBSPPPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c1-8-7-17(4-3-16(8)2)13(19)9-5-10(14)11(15)6-12(9)18(20)21/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of (4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone?
(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone has a molecular weight of 299.28 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 63634306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).