3-[4-(difluoromethyl)phenyl]propanenitrile

C10H9F2N — CID 118813073

IUPAC3-[4-(difluoromethyl)phenyl]propanenitrile
SMILESN#CCCc1ccc(C(F)F)cc1
InChIInChI=1S/C10H9F2N/c11-10(12)9-5-3-8(4-6-9)2-1-7-13/h3-6,10H,1-2H2
InChIKeyLBEHYJUEAOGDAH-UHFFFAOYSA-N
MW181.18 g/mol
LogP3.08
Rot. Bonds3

About 3-[4-(difluoromethyl)phenyl]propanenitrile

3-[4-(difluoromethyl)phenyl]propanenitrile (PubChem CID 118813073) has the molecular formula C10H9F2N and a molecular weight of 181.18 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-(difluoromethyl)phenyl]propanenitrile
PubChem CID118813073
Molecular FormulaC10H9F2N
Molecular Weight181.18 g/mol
Exact Mass181.07
IUPAC Name3-[4-(difluoromethyl)phenyl]propanenitrile
SMILESN#CCCc1ccc(C(F)F)cc1
InChIInChI=1S/C10H9F2N/c11-10(12)9-5-3-8(4-6-9)2-1-7-13/h3-6,10H,1-2H2
InChIKeyLBEHYJUEAOGDAH-UHFFFAOYSA-N
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)phenyl]propanenitrile?
The IUPAC name of 3-[4-(difluoromethyl)phenyl]propanenitrile (CID 118813073) is 3-[4-(difluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-[4-(difluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 3-[4-(difluoromethyl)phenyl]propanenitrile is N#CCCc1ccc(C(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethyl)phenyl]propanenitrile?
The InChIKey is LBEHYJUEAOGDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N/c11-10(12)9-5-3-8(4-6-9)2-1-7-13/h3-6,10H,1-2H2.
What are the key properties of 3-[4-(difluoromethyl)phenyl]propanenitrile?
3-[4-(difluoromethyl)phenyl]propanenitrile has a molecular weight of 181.18 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 118813073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).