4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile

C11H9F2NO — CID 115527588

IUPAC4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile
SMILESN#CCCC(=O)c1cccc(C(F)F)c1
InChIInChI=1S/C11H9F2NO/c12-11(13)9-4-1-3-8(7-9)10(15)5-2-6-14/h1,3-4,7,11H,2,5H2
InChIKeySIEUNRFQHMREQC-UHFFFAOYSA-N
MW209.20 g/mol
LogP3.11
Rot. Bonds4

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

4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile (PubChem CID 115527588) has the molecular formula C11H9F2NO and a molecular weight of 209.20 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile
PubChem CID115527588
Molecular FormulaC11H9F2NO
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile
SMILESN#CCCC(=O)c1cccc(C(F)F)c1
InChIInChI=1S/C11H9F2NO/c12-11(13)9-4-1-3-8(7-9)10(15)5-2-6-14/h1,3-4,7,11H,2,5H2
InChIKeySIEUNRFQHMREQC-UHFFFAOYSA-N
XLogP3.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile?
The IUPAC name of 4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile (CID 115527588) is 4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile.
What is the SMILES notation for 4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile?
The canonical SMILES for 4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile is N#CCCC(=O)c1cccc(C(F)F)c1.
What is the InChIKey of 4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile?
The InChIKey is SIEUNRFQHMREQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO/c12-11(13)9-4-1-3-8(7-9)10(15)5-2-6-14/h1,3-4,7,11H,2,5H2.
What are the key properties of 4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile?
4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile has a molecular weight of 209.20 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile is sourced from PubChem (CID 115527588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).