2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile

C18H17FN4O3 — CID 133360839

IUPAC2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile
SMILESCOc1cc(N2CCN(c3ccccc3C#N)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H17FN4O3/c1-26-18-11-16(17(23(24)25)10-14(18)19)22-8-6-21(7-9-22)15-5-3-2-4-13(15)12-20/h2-5,10-11H,6-9H2,1H3
InChIKeyCINDIDOZGQSEJE-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.94
Rot. Bonds4

About 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile

2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile (PubChem CID 133360839) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile
PubChem CID133360839
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile
SMILESCOc1cc(N2CCN(c3ccccc3C#N)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H17FN4O3/c1-26-18-11-16(17(23(24)25)10-14(18)19)22-8-6-21(7-9-22)15-5-3-2-4-13(15)12-20/h2-5,10-11H,6-9H2,1H3
InChIKeyCINDIDOZGQSEJE-UHFFFAOYSA-N
XLogP2.94
TPSA82.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-fluoro-5-methoxy-2-nitrophenyl)-4-pyridin-4-ylpiperazine
CID 75426080
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133373587
(4-chlorophenyl)-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methanone
CID 133360025
(2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
CID 133360093
1-(4-fluoro-5-methoxy-2-nitrophenyl)-N-phenylpiperidine-4-carboxamide
CID 133373091
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 71970970
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole
CID 133391156
(3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
CID 133360121
(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360595
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile (CID 133360839) is 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile is COc1cc(N2CCN(c3ccccc3C#N)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile?
The InChIKey is CINDIDOZGQSEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-26-18-11-16(17(23(24)25)10-14(18)19)22-8-6-21(7-9-22)15-5-3-2-4-13(15)12-20/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile?
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile has a molecular weight of 356.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133360839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).