(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride

C11H14ClFN4O3 — CID 119402010

IUPAC(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
SMILESCl.Nc1c(C(=O)N2CCNCC2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN4O3.ClH/c12-7-5-8(10(13)9(6-7)16(18)19)11(17)15-3-1-14-2-4-15;/h5-6,14H,1-4,13H2;1H
InChIKeyFLYHBHKTZBFKID-UHFFFAOYSA-N
MW304.71 g/mol
LogP0.78
Rot. Bonds2

About (2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride

(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119402010) has the molecular formula C11H14ClFN4O3 and a molecular weight of 304.71 g/mol. Its IUPAC name is (2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
PubChem CID119402010
Molecular FormulaC11H14ClFN4O3
Molecular Weight304.71 g/mol
Exact Mass304.07
IUPAC Name(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
SMILESCl.Nc1c(C(=O)N2CCNCC2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN4O3.ClH/c12-7-5-8(10(13)9(6-7)16(18)19)11(17)15-3-1-14-2-4-15;/h5-6,14H,1-4,13H2;1H
InChIKeyFLYHBHKTZBFKID-UHFFFAOYSA-N
XLogP0.78
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of (2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride (CID 119402010) is (2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for (2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for (2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride is Cl.Nc1c(C(=O)N2CCNCC2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of (2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is FLYHBHKTZBFKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O3.ClH/c12-7-5-8(10(13)9(6-7)16(18)19)11(17)15-3-1-14-2-4-15;/h5-6,14H,1-4,13H2;1H.
What are the key properties of (2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 304.71 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119402010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).