4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile

C18H19N — CID 101113448

IUPAC4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile
SMILES[2H]C([2H])(CCCC)c1cccc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H19N/c1-2-3-4-6-15-7-5-8-18(13-15)17-11-9-16(14-19)10-12-17/h5,7-13H,2-4,6H2,1H3/i6D2
InChIKeyDHPPFPVLUBMWFO-NCYHJHSESA-N
MW251.37 g/mol
LogP4.96
Rot. Bonds5

About 4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile

4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile (PubChem CID 101113448) has the molecular formula C18H19N and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile
PubChem CID101113448
Molecular FormulaC18H19N
Molecular Weight251.37 g/mol
Exact Mass251.16
IUPAC Name4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile
SMILES[2H]C([2H])(CCCC)c1cccc(-c2ccc(C#N)cc2)c1
InChIInChI=1S/C18H19N/c1-2-3-4-6-15-7-5-8-18(13-15)17-11-9-16(14-19)10-12-17/h5,7-13H,2-4,6H2,1H3/i6D2
InChIKeyDHPPFPVLUBMWFO-NCYHJHSESA-N
XLogP4.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile?
The IUPAC name of 4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile (CID 101113448) is 4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile?
The canonical SMILES for 4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile is [2H]C([2H])(CCCC)c1cccc(-c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile?
The InChIKey is DHPPFPVLUBMWFO-NCYHJHSESA-N. The full InChI is InChI=1S/C18H19N/c1-2-3-4-6-15-7-5-8-18(13-15)17-11-9-16(14-19)10-12-17/h5,7-13H,2-4,6H2,1H3/i6D2.
What are the key properties of 4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile?
4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile has a molecular weight of 251.37 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dideuteriopentyl)phenyl]benzonitrile is sourced from PubChem (CID 101113448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).