4-(5-fluoro-3-pyridinyl)but-3-ynenitrile

C9H5FN2 — CID 170474269

IUPAC4-(5-fluoro-3-pyridinyl)but-3-ynenitrile
SMILESN#CCC#Cc1cncc(F)c1
InChIInChI=1S/C9H5FN2/c10-9-5-8(6-12-7-9)3-1-2-4-11/h5-7H,2H2
InChIKeyQSKUNXBWZBIWRF-UHFFFAOYSA-N
MW160.15 g/mol
LogP1.49
Rot. Bonds

About 4-(5-fluoro-3-pyridinyl)but-3-ynenitrile

4-(5-fluoro-3-pyridinyl)but-3-ynenitrile (PubChem CID 170474269) has the molecular formula C9H5FN2 and a molecular weight of 160.15 g/mol. Its IUPAC name is 4-(5-fluoro-3-pyridinyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(5-fluoro-3-pyridinyl)but-3-ynenitrile
PubChem CID170474269
Molecular FormulaC9H5FN2
Molecular Weight160.15 g/mol
Exact Mass160.04
IUPAC Name4-(5-fluoro-3-pyridinyl)but-3-ynenitrile
SMILESN#CCC#Cc1cncc(F)c1
InChIInChI=1S/C9H5FN2/c10-9-5-8(6-12-7-9)3-1-2-4-11/h5-7H,2H2
InChIKeyQSKUNXBWZBIWRF-UHFFFAOYSA-N
XLogP1.49
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-fluoro-3-pyridinyl)but-3-yn-1-amine
CID 116641360
5-(5-fluoro-3-pyridinyl)pent-4-yn-1-amine
CID 106220016
4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile
CID 170475821
5-(3-cyanoprop-1-ynyl)-3-fluoropyridine-2-carbonitrile
CID 170474754
2-(5-fluoro-3-pyridinyl)acetonitrile
CID 53403707
4-(2,4,6-trifluorophenyl)but-3-ynenitrile
CID 170474610
4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile
CID 170474891
4-(2-fluoro-5-methyl-4-pyridinyl)but-3-ynenitrile
CID 170475878
5-[3-(methylamino)prop-1-ynyl]pyridine-3-carbonitrile
CID 114497950
4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile
CID 170474921
4-(5-fluoro-3-pyridinyl)but-3-enenitrile
CID 170799127
4-(1H-imidazol-5-yl)but-3-ynenitrile
CID 170474200

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-3-pyridinyl)but-3-ynenitrile?
The IUPAC name of 4-(5-fluoro-3-pyridinyl)but-3-ynenitrile (CID 170474269) is 4-(5-fluoro-3-pyridinyl)but-3-ynenitrile.
What is the SMILES notation for 4-(5-fluoro-3-pyridinyl)but-3-ynenitrile?
The canonical SMILES for 4-(5-fluoro-3-pyridinyl)but-3-ynenitrile is N#CCC#Cc1cncc(F)c1.
What is the InChIKey of 4-(5-fluoro-3-pyridinyl)but-3-ynenitrile?
The InChIKey is QSKUNXBWZBIWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2/c10-9-5-8(6-12-7-9)3-1-2-4-11/h5-7H,2H2.
What are the key properties of 4-(5-fluoro-3-pyridinyl)but-3-ynenitrile?
4-(5-fluoro-3-pyridinyl)but-3-ynenitrile has a molecular weight of 160.15 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-3-pyridinyl)but-3-ynenitrile is sourced from PubChem (CID 170474269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).