3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile

C11H9ClFNO — CID 116919377

IUPAC3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C11H9ClFNO/c1-11(2,6-14)10(15)8-5-7(12)3-4-9(8)13/h3-5H,1-2H3
InChIKeyMOXDYDHFPQIIHC-UHFFFAOYSA-N
MW225.65 g/mol
LogP3.21
Rot. Bonds2

About 3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile

3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 116919377) has the molecular formula C11H9ClFNO and a molecular weight of 225.65 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile
PubChem CID116919377
Molecular FormulaC11H9ClFNO
Molecular Weight225.65 g/mol
Exact Mass225.04
IUPAC Name3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C11H9ClFNO/c1-11(2,6-14)10(15)8-5-7(12)3-4-9(8)13/h3-5H,1-2H3
InChIKeyMOXDYDHFPQIIHC-UHFFFAOYSA-N
XLogP3.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile (CID 116919377) is 3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile is CC(C)(C#N)C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is MOXDYDHFPQIIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO/c1-11(2,6-14)10(15)8-5-7(12)3-4-9(8)13/h3-5H,1-2H3.
What are the key properties of 3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile?
3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 225.65 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 116919377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).