6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile

C14H11FN4O2 — CID 103471472

IUPAC6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESCC(Nc1ncc(C#N)cc1[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C14H11FN4O2/c1-9(11-3-2-4-12(15)6-11)18-14-13(19(20)21)5-10(7-16)8-17-14/h2-6,8-9H,1H3,(H,17,18)
InChIKeyGOQCAFIEJPZPFA-UHFFFAOYSA-N
MW286.27 g/mol
LogP3.17
Rot. Bonds4

About 6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile

6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 103471472) has the molecular formula C14H11FN4O2 and a molecular weight of 286.27 g/mol. Its IUPAC name is 6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile
PubChem CID103471472
Molecular FormulaC14H11FN4O2
Molecular Weight286.27 g/mol
Exact Mass286.09
IUPAC Name6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile
SMILESCC(Nc1ncc(C#N)cc1[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C14H11FN4O2/c1-9(11-3-2-4-12(15)6-11)18-14-13(19(20)21)5-10(7-16)8-17-14/h2-6,8-9H,1H3,(H,17,18)
InChIKeyGOQCAFIEJPZPFA-UHFFFAOYSA-N
XLogP3.17
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-[1-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471427
3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile
CID 133333171
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66280699
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
2-chloro-6-[1-(3-fluorophenyl)ethylamino]pyridine-4-carbonitrile
CID 83072975
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472069
N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 103554808
3-[(1R)-1-[(6-fluoroquinazolin-4-yl)amino]ethyl]benzonitrile
CID 99812367
6-[1-(4-methyl-3-nitrophenyl)ethylamino]pyridine-3-carbonitrile
CID 122146778

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile (CID 103471472) is 6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile is CC(Nc1ncc(C#N)cc1[N+](=O)[O-])c1cccc(F)c1.
What is the InChIKey of 6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is GOQCAFIEJPZPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2/c1-9(11-3-2-4-12(15)6-11)18-14-13(19(20)21)5-10(7-16)8-17-14/h2-6,8-9H,1H3,(H,17,18).
What are the key properties of 6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile?
6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 286.27 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103471472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).