2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile

C10H7F2NO — CID 102048810

IUPAC2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(F)(F)C#N)cc1
InChIInChI=1S/C10H7F2NO/c1-7-2-4-8(5-3-7)9(14)10(11,12)6-13/h2-5H,1H3
InChIKeyBOOJSJPLALSSHX-UHFFFAOYSA-N
MW195.17 g/mol
LogP2.34
Rot. Bonds2

About 2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile

2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile (PubChem CID 102048810) has the molecular formula C10H7F2NO and a molecular weight of 195.17 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
PubChem CID102048810
Molecular FormulaC10H7F2NO
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(C(=O)C(F)(F)C#N)cc1
InChIInChI=1S/C10H7F2NO/c1-7-2-4-8(5-3-7)9(14)10(11,12)6-13/h2-5H,1H3
InChIKeyBOOJSJPLALSSHX-UHFFFAOYSA-N
XLogP2.34
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile (CID 102048810) is 2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile is Cc1ccc(C(=O)C(F)(F)C#N)cc1.
What is the InChIKey of 2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile?
The InChIKey is BOOJSJPLALSSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO/c1-7-2-4-8(5-3-7)9(14)10(11,12)6-13/h2-5H,1H3.
What are the key properties of 2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile?
2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile has a molecular weight of 195.17 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 102048810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).