5-chloro-4-fluoro-2,3-dimethylbenzonitrile

C9H7ClFN — CID 166921944

IUPAC5-chloro-4-fluoro-2,3-dimethylbenzonitrile
SMILESCc1c(C#N)cc(Cl)c(F)c1C
InChIInChI=1S/C9H7ClFN/c1-5-6(2)9(11)8(10)3-7(5)4-12/h3H,1-2H3
InChIKeySIPKLJANOHWDJM-UHFFFAOYSA-N
MW183.61 g/mol
LogP2.97
Rot. Bonds

About 5-chloro-4-fluoro-2,3-dimethylbenzonitrile

5-chloro-4-fluoro-2,3-dimethylbenzonitrile (PubChem CID 166921944) has the molecular formula C9H7ClFN and a molecular weight of 183.61 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2,3-dimethylbenzonitrile.

Molecular Properties

Compound Name5-chloro-4-fluoro-2,3-dimethylbenzonitrile
PubChem CID166921944
Molecular FormulaC9H7ClFN
Molecular Weight183.61 g/mol
Exact Mass183.03
IUPAC Name5-chloro-4-fluoro-2,3-dimethylbenzonitrile
SMILESCc1c(C#N)cc(Cl)c(F)c1C
InChIInChI=1S/C9H7ClFN/c1-5-6(2)9(11)8(10)3-7(5)4-12/h3H,1-2H3
InChIKeySIPKLJANOHWDJM-UHFFFAOYSA-N
XLogP2.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.61
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-4-methylbenzene-1,3-dicarbonitrile
CID 90227177
5-chloro-2-fluoro-4-methylbenzonitrile;ethane
CID 144708664
2,3,5-trifluoro-4-methylbenzonitrile
CID 24820344
5-chloro-2,3-dimethoxy-4-methylbenzonitrile
CID 117302233
3-chloro-5-ethyl-4-fluorobenzonitrile
CID 117279673
4-chloro-5-fluoro-2-methylbenzonitrile;ethene
CID 164517256
ethyl 2-(3-chloro-5-cyano-4-fluorophenyl)acetate
CID 134655085
2-chloro-4-(difluoromethyl)-5-methylbenzonitrile
CID 122646546
5-fluoro-3-hydroxy-2-methylbenzonitrile
CID 86715311
CID 164906500
CID 164906500
4-chloro-2,3-difluorobenzonitrile
CID 67940983
3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130778089

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2,3-dimethylbenzonitrile?
The IUPAC name of 5-chloro-4-fluoro-2,3-dimethylbenzonitrile (CID 166921944) is 5-chloro-4-fluoro-2,3-dimethylbenzonitrile.
What is the SMILES notation for 5-chloro-4-fluoro-2,3-dimethylbenzonitrile?
The canonical SMILES for 5-chloro-4-fluoro-2,3-dimethylbenzonitrile is Cc1c(C#N)cc(Cl)c(F)c1C.
What is the InChIKey of 5-chloro-4-fluoro-2,3-dimethylbenzonitrile?
The InChIKey is SIPKLJANOHWDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN/c1-5-6(2)9(11)8(10)3-7(5)4-12/h3H,1-2H3.
What are the key properties of 5-chloro-4-fluoro-2,3-dimethylbenzonitrile?
5-chloro-4-fluoro-2,3-dimethylbenzonitrile has a molecular weight of 183.61 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2,3-dimethylbenzonitrile is sourced from PubChem (CID 166921944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).