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

C12H13F2N3O3 — CID 107121642

IUPAC(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)CCN1
InChIInChI=1S/C12H13F2N3O3/c1-7-6-16(3-2-15-7)12(18)9-4-8(13)5-10(11(9)14)17(19)20/h4-5,7,15H,2-3,6H2,1H3
InChIKeyAXJLPPPKEWQSQY-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.31
Rot. Bonds2

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

(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone (PubChem CID 107121642) has the molecular formula C12H13F2N3O3 and a molecular weight of 285.25 g/mol. Its IUPAC name is (2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
PubChem CID107121642
Molecular FormulaC12H13F2N3O3
Molecular Weight285.25 g/mol
Exact Mass285.09
IUPAC Name(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)CCN1
InChIInChI=1S/C12H13F2N3O3/c1-7-6-16(3-2-15-7)12(18)9-4-8(13)5-10(11(9)14)17(19)20/h4-5,7,15H,2-3,6H2,1H3
InChIKeyAXJLPPPKEWQSQY-UHFFFAOYSA-N
XLogP1.31
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.31
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

(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123572
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123451
(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 172646893
(2-amino-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 119577850
1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile
CID 107122437
(5-fluoro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579929
(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197
[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123463
(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124695014

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of (2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone (CID 107121642) is (2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cc(F)cc([N+](=O)[O-])c2F)CCN1.
What is the InChIKey of (2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone?
The InChIKey is AXJLPPPKEWQSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3/c1-7-6-16(3-2-15-7)12(18)9-4-8(13)5-10(11(9)14)17(19)20/h4-5,7,15H,2-3,6H2,1H3.
What are the key properties of (2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone?
(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone has a molecular weight of 285.25 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 107121642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).