3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile

C13H13F2N — CID 167340262

IUPAC3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile
SMILESCC(C)[C@H]1C[C@@H]1c1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H13F2N/c1-7(2)9-5-10(9)13-11(14)3-8(6-16)4-12(13)15/h3-4,7,9-10H,5H2,1-2H3/t9-,10+/m1/s1
InChIKeyZGYFCYDDGWKKMM-ZJUUUORDSA-N
MW221.25 g/mol
LogP3.60
Rot. Bonds2

About 3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile

3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile (PubChem CID 167340262) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is 3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile
PubChem CID167340262
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC Name3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile
SMILESCC(C)[C@H]1C[C@@H]1c1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H13F2N/c1-7(2)9-5-10(9)13-11(14)3-8(6-16)4-12(13)15/h3-4,7,9-10H,5H2,1-2H3/t9-,10+/m1/s1
InChIKeyZGYFCYDDGWKKMM-ZJUUUORDSA-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 3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile (CID 167340262) is 3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile is CC(C)[C@H]1C[C@@H]1c1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile?
The InChIKey is ZGYFCYDDGWKKMM-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H13F2N/c1-7(2)9-5-10(9)13-11(14)3-8(6-16)4-12(13)15/h3-4,7,9-10H,5H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of 3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile?
3,5-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 3,5-difluoro-4-[(1S,2R)-2-propan-2-ylcyclopropyl]benzonitrile is sourced from PubChem (CID 167340262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).