3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile

C12H8FN5O2 — CID 63359181

IUPAC3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncc([N+](=O)[O-])cn2)c(F)c1
InChIInChI=1S/C12H8FN5O2/c13-11-3-8(4-14)1-2-9(11)5-15-12-16-6-10(7-17-12)18(19)20/h1-3,6-7H,5H2,(H,15,16,17)
InChIKeyJYSZZKVDQSVUOQ-UHFFFAOYSA-N
MW273.23 g/mol
LogP2.01
Rot. Bonds4

About 3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile

3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile (PubChem CID 63359181) has the molecular formula C12H8FN5O2 and a molecular weight of 273.23 g/mol. Its IUPAC name is 3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile
PubChem CID63359181
Molecular FormulaC12H8FN5O2
Molecular Weight273.23 g/mol
Exact Mass273.07
IUPAC Name3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncc([N+](=O)[O-])cn2)c(F)c1
InChIInChI=1S/C12H8FN5O2/c13-11-3-8(4-14)1-2-9(11)5-15-12-16-6-10(7-17-12)18(19)20/h1-3,6-7H,5H2,(H,15,16,17)
InChIKeyJYSZZKVDQSVUOQ-UHFFFAOYSA-N
XLogP2.01
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
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

3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile
CID 63359621
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
2-[(4-cyano-2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543250
3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 63359185
2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile
CID 10541420
3-fluoro-4-[(1,3-thiazol-2-ylamino)methyl]benzonitrile
CID 63359664
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 65418398
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 107106233
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile (CID 63359181) is 3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2ncc([N+](=O)[O-])cn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile?
The InChIKey is JYSZZKVDQSVUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN5O2/c13-11-3-8(4-14)1-2-9(11)5-15-12-16-6-10(7-17-12)18(19)20/h1-3,6-7H,5H2,(H,15,16,17).
What are the key properties of 3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile?
3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile has a molecular weight of 273.23 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 63359181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).