2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile

C13H13F2N — CID 166826785

IUPAC2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile
SMILESCC(C)[C@H]1C[C@@H]1c1ccc(C#N)c(F)c1F
InChIInChI=1S/C13H13F2N/c1-7(2)10-5-11(10)9-4-3-8(6-16)12(14)13(9)15/h3-4,7,10-11H,5H2,1-2H3/t10-,11-/m1/s1
InChIKeyYAICWACUVWCDEX-GHMZBOCLSA-N
MW221.25 g/mol
LogP3.60
Rot. Bonds2

About 2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile

2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile (PubChem CID 166826785) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is 2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile
PubChem CID166826785
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC Name2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile
SMILESCC(C)[C@H]1C[C@@H]1c1ccc(C#N)c(F)c1F
InChIInChI=1S/C13H13F2N/c1-7(2)10-5-11(10)9-4-3-8(6-16)12(14)13(9)15/h3-4,7,10-11H,5H2,1-2H3/t10-,11-/m1/s1
InChIKeyYAICWACUVWCDEX-GHMZBOCLSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile (CID 166826785) is 2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile is CC(C)[C@H]1C[C@@H]1c1ccc(C#N)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile?
The InChIKey is YAICWACUVWCDEX-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H13F2N/c1-7(2)10-5-11(10)9-4-3-8(6-16)12(14)13(9)15/h3-4,7,10-11H,5H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile?
2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile has a molecular weight of 221.25 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile is sourced from PubChem (CID 166826785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).