2,3-difluoro-6-propan-2-ylbenzonitrile

C10H9F2N — CID 59589200

IUPAC2,3-difluoro-6-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(F)c(F)c1C#N
InChIInChI=1S/C10H9F2N/c1-6(2)7-3-4-9(11)10(12)8(7)5-13/h3-4,6H,1-2H3
InChIKeyRDGFIPAEVKOBQS-UHFFFAOYSA-N
MW181.18 g/mol
LogP2.96
Rot. Bonds1

About 2,3-difluoro-6-propan-2-ylbenzonitrile

2,3-difluoro-6-propan-2-ylbenzonitrile (PubChem CID 59589200) has the molecular formula C10H9F2N and a molecular weight of 181.18 g/mol. Its IUPAC name is 2,3-difluoro-6-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name2,3-difluoro-6-propan-2-ylbenzonitrile
PubChem CID59589200
Molecular FormulaC10H9F2N
Molecular Weight181.18 g/mol
Exact Mass181.07
IUPAC Name2,3-difluoro-6-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(F)c(F)c1C#N
InChIInChI=1S/C10H9F2N/c1-6(2)7-3-4-9(11)10(12)8(7)5-13/h3-4,6H,1-2H3
InChIKeyRDGFIPAEVKOBQS-UHFFFAOYSA-N
XLogP2.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-propan-2-ylbenzonitrile?
The IUPAC name of 2,3-difluoro-6-propan-2-ylbenzonitrile (CID 59589200) is 2,3-difluoro-6-propan-2-ylbenzonitrile.
What is the SMILES notation for 2,3-difluoro-6-propan-2-ylbenzonitrile?
The canonical SMILES for 2,3-difluoro-6-propan-2-ylbenzonitrile is CC(C)c1ccc(F)c(F)c1C#N.
What is the InChIKey of 2,3-difluoro-6-propan-2-ylbenzonitrile?
The InChIKey is RDGFIPAEVKOBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N/c1-6(2)7-3-4-9(11)10(12)8(7)5-13/h3-4,6H,1-2H3.
What are the key properties of 2,3-difluoro-6-propan-2-ylbenzonitrile?
2,3-difluoro-6-propan-2-ylbenzonitrile has a molecular weight of 181.18 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-propan-2-ylbenzonitrile is sourced from PubChem (CID 59589200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).