3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile

C15H12FN3O2 — CID 133478152

IUPAC3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
SMILESCN(Cc1ccc(F)cc1)c1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O2/c1-18(10-11-2-5-13(16)6-3-11)15-8-12(9-17)4-7-14(15)19(20)21/h2-8H,10H2,1H3
InChIKeySQQFXGVEMRCRBT-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.24
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile

3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile (PubChem CID 133478152) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
PubChem CID133478152
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile
SMILESCN(Cc1ccc(F)cc1)c1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O2/c1-18(10-11-2-5-13(16)6-3-11)15-8-12(9-17)4-7-14(15)19(20)21/h2-8H,10H2,1H3
InChIKeySQQFXGVEMRCRBT-UHFFFAOYSA-N
XLogP3.24
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
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

Trifluralin
CID 5569
Benfluralin
CID 2319
Ethalfluralin
CID 41381
Epicept NP-1
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1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine
CID 2775751
3-(4-Fluorophenyl)-7-methyl-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile
CID 25110647
2-Quinoxalinecarbonitrile, 7-methyl-3-phenyl-, 1,4-dioxide
CID 25110903
7-Methyl-3-(4-methylphenyl)quinoxaline-2-carbonitrile 1,4-dioxide
CID 25111021
1,4-Dioxido-3-phenyl-7-(trifluoromethyl)quinoxaline-1,4-diium-2-carbonitrile
CID 25111249
3-(4-Fluorophenyl)-6,7-dimethyl-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile
CID 25111461
3-(4-Fluorophenyl)-1,4-dioxido-7-(trifluoromethyl)quinoxaline-1,4-diium-2-carbonitrile
CID 25111578
1,4-Dioxido-3-(p-tolyl)-7-(trifluoromethyl)quinoxaline-1,4-diium-2-carbonitrile
CID 25111579

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile (CID 133478152) is 3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile is CN(Cc1ccc(F)cc1)c1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile?
The InChIKey is SQQFXGVEMRCRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-18(10-11-2-5-13(16)6-3-11)15-8-12(9-17)4-7-14(15)19(20)21/h2-8H,10H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile?
3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile has a molecular weight of 285.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl-methylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 133478152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).