4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile

C19H19F2N — CID 162751752

IUPAC4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(CC(C)c2cccc(F)c2F)ccc1C#N
InChIInChI=1S/C19H19F2N/c1-12(2)17-10-14(7-8-15(17)11-22)9-13(3)16-5-4-6-18(20)19(16)21/h4-8,10,12-13H,9H2,1-3H3
InChIKeyDGUUAXGEAJSNJA-UHFFFAOYSA-N
MW299.36 g/mol
LogP5.31
Rot. Bonds4

About 4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile

4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile (PubChem CID 162751752) has the molecular formula C19H19F2N and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile
PubChem CID162751752
Molecular FormulaC19H19F2N
Molecular Weight299.36 g/mol
Exact Mass299.15
IUPAC Name4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile
SMILESCC(C)c1cc(CC(C)c2cccc(F)c2F)ccc1C#N
InChIInChI=1S/C19H19F2N/c1-12(2)17-10-14(7-8-15(17)11-22)9-13(3)16-5-4-6-18(20)19(16)21/h4-8,10,12-13H,9H2,1-3H3
InChIKeyDGUUAXGEAJSNJA-UHFFFAOYSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.36
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile?
The IUPAC name of 4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile (CID 162751752) is 4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile?
The canonical SMILES for 4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile is CC(C)c1cc(CC(C)c2cccc(F)c2F)ccc1C#N.
What is the InChIKey of 4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile?
The InChIKey is DGUUAXGEAJSNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N/c1-12(2)17-10-14(7-8-15(17)11-22)9-13(3)16-5-4-6-18(20)19(16)21/h4-8,10,12-13H,9H2,1-3H3.
What are the key properties of 4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile?
4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile has a molecular weight of 299.36 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 162751752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).