2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile

C11H7ClFN — CID 170467772

IUPAC2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1C#CCCCl
InChIInChI=1S/C11H7ClFN/c12-7-2-1-4-9-5-3-6-11(13)10(9)8-14/h3,5-6H,2,7H2
InChIKeySMUXVTGWBRBNTD-UHFFFAOYSA-N
MW207.63 g/mol
LogP2.68
Rot. Bonds1

About 2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile

2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile (PubChem CID 170467772) has the molecular formula C11H7ClFN and a molecular weight of 207.63 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile
PubChem CID170467772
Molecular FormulaC11H7ClFN
Molecular Weight207.63 g/mol
Exact Mass207.03
IUPAC Name2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1C#CCCCl
InChIInChI=1S/C11H7ClFN/c12-7-2-1-4-9-5-3-6-11(13)10(9)8-14/h3,5-6H,2,7H2
InChIKeySMUXVTGWBRBNTD-UHFFFAOYSA-N
XLogP2.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.63
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobut-1-ynyl)-3-fluorophenol
CID 170467393
1,2-dichloro-3-(4-chlorobut-1-ynyl)benzene
CID 60800399
4-chloro-2-(4-chlorobut-1-ynyl)-1-fluorobenzene
CID 170467363
1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene
CID 60802065
1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene
CID 170467352
1-(4-chlorobut-1-ynyl)-2-(difluoromethyl)benzene
CID 170467601
2-[(2-cyano-3-fluorophenyl)methyl]-6-fluorobenzonitrile
CID 167304274
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
[2-(4-chlorobut-1-ynyl)-5-fluorophenyl]methanamine
CID 170467749
2-(4-chlorobut-1-ynyl)-4,5-difluoroaniline
CID 170467805
3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile
CID 176917652
3-chloro-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580715

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile (CID 170467772) is 2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile is N#Cc1c(F)cccc1C#CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile?
The InChIKey is SMUXVTGWBRBNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClFN/c12-7-2-1-4-9-5-3-6-11(13)10(9)8-14/h3,5-6H,2,7H2.
What are the key properties of 2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile?
2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile has a molecular weight of 207.63 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-6-fluorobenzonitrile is sourced from PubChem (CID 170467772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).