2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile

C16H14F2N2 — CID 107933319

IUPAC2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1cccc(Nc2ccc(C#N)c(F)c2F)c1
InChIInChI=1S/C16H14F2N2/c1-10(2)11-4-3-5-13(8-11)20-14-7-6-12(9-19)15(17)16(14)18/h3-8,10,20H,1-2H3
InChIKeyXRMWPUBFPSBJPT-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.70
Rot. Bonds3

About 2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile

2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile (PubChem CID 107933319) has the molecular formula C16H14F2N2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile
PubChem CID107933319
Molecular FormulaC16H14F2N2
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1cccc(Nc2ccc(C#N)c(F)c2F)c1
InChIInChI=1S/C16H14F2N2/c1-10(2)11-4-3-5-13(8-11)20-14-7-6-12(9-19)15(17)16(14)18/h3-8,10,20H,1-2H3
InChIKeyXRMWPUBFPSBJPT-UHFFFAOYSA-N
XLogP4.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile (CID 107933319) is 2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile is CC(C)c1cccc(Nc2ccc(C#N)c(F)c2F)c1.
What is the InChIKey of 2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile?
The InChIKey is XRMWPUBFPSBJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2/c1-10(2)11-4-3-5-13(8-11)20-14-7-6-12(9-19)15(17)16(14)18/h3-8,10,20H,1-2H3.
What are the key properties of 2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile?
2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile has a molecular weight of 272.30 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(3-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 107933319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).