4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile

C16H11F2N3 — CID 107933298

IUPAC4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile
SMILESN#CCCN(c1ccccc1)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C16H11F2N3/c17-15-12(11-20)7-8-14(16(15)18)21(10-4-9-19)13-5-2-1-3-6-13/h1-3,5-8H,4,10H2
InChIKeyZYBOWGHKGJPSPC-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.89
Rot. Bonds4

About 4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile

4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile (PubChem CID 107933298) has the molecular formula C16H11F2N3 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile
PubChem CID107933298
Molecular FormulaC16H11F2N3
Molecular Weight283.28 g/mol
Exact Mass283.09
IUPAC Name4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile
SMILESN#CCCN(c1ccccc1)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C16H11F2N3/c17-15-12(11-20)7-8-14(16(15)18)21(10-4-9-19)13-5-2-1-3-6-13/h1-3,5-8H,4,10H2
InChIKeyZYBOWGHKGJPSPC-UHFFFAOYSA-N
XLogP3.89
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile (CID 107933298) is 4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile is N#CCCN(c1ccccc1)c1ccc(C#N)c(F)c1F.
What is the InChIKey of 4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile?
The InChIKey is ZYBOWGHKGJPSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3/c17-15-12(11-20)7-8-14(16(15)18)21(10-4-9-19)13-5-2-1-3-6-13/h1-3,5-8H,4,10H2.
What are the key properties of 4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile?
4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile has a molecular weight of 283.28 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).