2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile

C13H15FN4O2 — CID 103591253

IUPAC2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
SMILESCc1cc(N2CCN(CC#N)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN4O2/c1-10-8-12(13(18(19)20)9-11(10)14)17-6-4-16(3-2-15)5-7-17/h8-9H,3-7H2,1H3
InChIKeyHPDQZTDNPXBLDF-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.69
Rot. Bonds3

About 2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile

2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile (PubChem CID 103591253) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
PubChem CID103591253
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
SMILESCc1cc(N2CCN(CC#N)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN4O2/c1-10-8-12(13(18(19)20)9-11(10)14)17-6-4-16(3-2-15)5-7-17/h8-9H,3-7H2,1H3
InChIKeyHPDQZTDNPXBLDF-UHFFFAOYSA-N
XLogP1.69
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
CID 103594139
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297
3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile
CID 2899475
1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
CID 103591260
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile
CID 7108304
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323
3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 2915650

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile (CID 103591253) is 2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile is Cc1cc(N2CCN(CC#N)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile?
The InChIKey is HPDQZTDNPXBLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-10-8-12(13(18(19)20)9-11(10)14)17-6-4-16(3-2-15)5-7-17/h8-9H,3-7H2,1H3.
What are the key properties of 2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile?
2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile has a molecular weight of 278.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 103591253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).