(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

C12H14FN3O3 — CID 81427969

IUPAC(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H14FN3O3/c1-8-7-15(5-4-14-8)12(17)10-6-9(13)2-3-11(10)16(18)19/h2-3,6,8,14H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyANKTXOWALHLBIF-QMMMGPOBSA-N
MW267.26 g/mol
LogP1.17
Rot. Bonds2

About (5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 81427969) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID81427969
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H14FN3O3/c1-8-7-15(5-4-14-8)12(17)10-6-9(13)2-3-11(10)16(18)19/h2-3,6,8,14H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyANKTXOWALHLBIF-QMMMGPOBSA-N
XLogP1.17
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.17
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

(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 107121642
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
(5-fluoro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579929
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
(2-amino-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 119577850
(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 172646893
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
(2-bromo-4-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 170995619
(2-methyl-5-nitrophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576802
(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426729

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (CID 81427969) is (5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CCN1.
What is the InChIKey of (5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is ANKTXOWALHLBIF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14FN3O3/c1-8-7-15(5-4-14-8)12(17)10-6-9(13)2-3-11(10)16(18)19/h2-3,6,8,14H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 267.26 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 81427969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).