4-(2-chloro-6-fluorophenyl)but-3-ynenitrile

C10H5ClFN — CID 170474363

IUPAC4-(2-chloro-6-fluorophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1c(F)cccc1Cl
InChIInChI=1S/C10H5ClFN/c11-9-5-3-6-10(12)8(9)4-1-2-7-13/h3,5-6H,2H2
InChIKeyWXCHLASQXCOOBM-UHFFFAOYSA-N
MW193.61 g/mol
LogP2.74
Rot. Bonds

About 4-(2-chloro-6-fluorophenyl)but-3-ynenitrile

4-(2-chloro-6-fluorophenyl)but-3-ynenitrile (PubChem CID 170474363) has the molecular formula C10H5ClFN and a molecular weight of 193.61 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)but-3-ynenitrile
PubChem CID170474363
Molecular FormulaC10H5ClFN
Molecular Weight193.61 g/mol
Exact Mass193.01
IUPAC Name4-(2-chloro-6-fluorophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1c(F)cccc1Cl
InChIInChI=1S/C10H5ClFN/c11-9-5-3-6-10(12)8(9)4-1-2-7-13/h3,5-6H,2H2
InChIKeyWXCHLASQXCOOBM-UHFFFAOYSA-N
XLogP2.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.61
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)but-3-ynenitrile?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)but-3-ynenitrile (CID 170474363) is 4-(2-chloro-6-fluorophenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)but-3-ynenitrile?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)but-3-ynenitrile is N#CCC#Cc1c(F)cccc1Cl.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)but-3-ynenitrile?
The InChIKey is WXCHLASQXCOOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFN/c11-9-5-3-6-10(12)8(9)4-1-2-7-13/h3,5-6H,2H2.
What are the key properties of 4-(2-chloro-6-fluorophenyl)but-3-ynenitrile?
4-(2-chloro-6-fluorophenyl)but-3-ynenitrile has a molecular weight of 193.61 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)but-3-ynenitrile is sourced from PubChem (CID 170474363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).