4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile

C12H6Cl2FNO — CID 22959838

IUPAC4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile
SMILESCc1cc(C#CC(=O)C(Cl)Cl)c(F)cc1C#N
InChIInChI=1S/C12H6Cl2FNO/c1-7-4-8(2-3-11(17)12(13)14)10(15)5-9(7)6-16/h4-5,12H,1H3
InChIKeyKFPNXLSIIBPOHL-UHFFFAOYSA-N
MW270.09 g/mol
LogP2.73
Rot. Bonds1

About 4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile

4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile (PubChem CID 22959838) has the molecular formula C12H6Cl2FNO and a molecular weight of 270.09 g/mol. Its IUPAC name is 4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile
PubChem CID22959838
Molecular FormulaC12H6Cl2FNO
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Name4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile
SMILESCc1cc(C#CC(=O)C(Cl)Cl)c(F)cc1C#N
InChIInChI=1S/C12H6Cl2FNO/c1-7-4-8(2-3-11(17)12(13)14)10(15)5-9(7)6-16/h4-5,12H,1H3
InChIKeyKFPNXLSIIBPOHL-UHFFFAOYSA-N
XLogP2.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
CID 171011077
4-fluoro-5-formyl-2-methylbenzonitrile
CID 59370534
4-fluoro-5-methylbenzene-1,2-dicarbonitrile
CID 146962290
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
4-chloro-5-fluoro-2-methylbenzonitrile;ethene
CID 164517256
ethyl 2-(5-cyano-2-fluoro-4-methylphenyl)acetate
CID 134633595
5-chloro-2-fluoro-4-methylbenzonitrile;ethane
CID 144708664
N-(4-cyano-2-fluoro-5-methylphenyl)-3-oxobutanamide
CID 54244521
4-bromo-2-fluoro-5-methylbenzonitrile
CID 34175419
4-[cyano-[2-[cyano-(4-cyano-2,5-difluorophenyl)methylidene]-3-[cyano-(2,5-difluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,5-difluorobenzonitrile
CID 174092540
5-bromo-4-chloro-2-methylbenzonitrile
CID 131441428

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile?
The IUPAC name of 4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile (CID 22959838) is 4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile?
The canonical SMILES for 4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile is Cc1cc(C#CC(=O)C(Cl)Cl)c(F)cc1C#N.
What is the InChIKey of 4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile?
The InChIKey is KFPNXLSIIBPOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2FNO/c1-7-4-8(2-3-11(17)12(13)14)10(15)5-9(7)6-16/h4-5,12H,1H3.
What are the key properties of 4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile?
4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile has a molecular weight of 270.09 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dichloro-3-oxobut-1-ynyl)-5-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 22959838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).