2,2-difluoro-3-phenylpropanenitrile

C9H7F2N — CID 83855334

IUPAC2,2-difluoro-3-phenylpropanenitrile
SMILESN#CC(F)(F)Cc1ccccc1
InChIInChI=1S/C9H7F2N/c10-9(11,7-12)6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyIBFDZNSVXCXABR-UHFFFAOYSA-N
MW167.16 g/mol
LogP2.39
Rot. Bonds2

About 2,2-difluoro-3-phenylpropanenitrile

2,2-difluoro-3-phenylpropanenitrile (PubChem CID 83855334) has the molecular formula C9H7F2N and a molecular weight of 167.16 g/mol. Its IUPAC name is 2,2-difluoro-3-phenylpropanenitrile.

Molecular Properties

Compound Name2,2-difluoro-3-phenylpropanenitrile
PubChem CID83855334
Molecular FormulaC9H7F2N
Molecular Weight167.16 g/mol
Exact Mass167.05
IUPAC Name2,2-difluoro-3-phenylpropanenitrile
SMILESN#CC(F)(F)Cc1ccccc1
InChIInChI=1S/C9H7F2N/c10-9(11,7-12)6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyIBFDZNSVXCXABR-UHFFFAOYSA-N
XLogP2.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-phenylpropanenitrile?
The IUPAC name of 2,2-difluoro-3-phenylpropanenitrile (CID 83855334) is 2,2-difluoro-3-phenylpropanenitrile.
What is the SMILES notation for 2,2-difluoro-3-phenylpropanenitrile?
The canonical SMILES for 2,2-difluoro-3-phenylpropanenitrile is N#CC(F)(F)Cc1ccccc1.
What is the InChIKey of 2,2-difluoro-3-phenylpropanenitrile?
The InChIKey is IBFDZNSVXCXABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N/c10-9(11,7-12)6-8-4-2-1-3-5-8/h1-5H,6H2.
What are the key properties of 2,2-difluoro-3-phenylpropanenitrile?
2,2-difluoro-3-phenylpropanenitrile has a molecular weight of 167.16 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-phenylpropanenitrile is sourced from PubChem (CID 83855334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).