2,3-difluoro-4-(1-propoxypropyl)benzonitrile

C13H15F2NO — CID 45108196

IUPAC2,3-difluoro-4-(1-propoxypropyl)benzonitrile
SMILESCCCOC(CC)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C13H15F2NO/c1-3-7-17-11(4-2)10-6-5-9(8-16)12(14)13(10)15/h5-6,11H,3-4,7H2,1-2H3
InChIKeyHFZBPCOOPYCAQE-UHFFFAOYSA-N
MW239.26 g/mol
LogP3.71
Rot. Bonds5

About 2,3-difluoro-4-(1-propoxypropyl)benzonitrile

2,3-difluoro-4-(1-propoxypropyl)benzonitrile (PubChem CID 45108196) has the molecular formula C13H15F2NO and a molecular weight of 239.26 g/mol. Its IUPAC name is 2,3-difluoro-4-(1-propoxypropyl)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(1-propoxypropyl)benzonitrile
PubChem CID45108196
Molecular FormulaC13H15F2NO
Molecular Weight239.26 g/mol
Exact Mass239.11
IUPAC Name2,3-difluoro-4-(1-propoxypropyl)benzonitrile
SMILESCCCOC(CC)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C13H15F2NO/c1-3-7-17-11(4-2)10-6-5-9(8-16)12(14)13(10)15/h5-6,11H,3-4,7H2,1-2H3
InChIKeyHFZBPCOOPYCAQE-UHFFFAOYSA-N
XLogP3.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-difluoro-4-propan-2-ylbenzonitrile;propane
CID 156647917
2,3-difluoro-4-(4-propoxyphenyl)benzonitrile
CID 14548496
2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 107933486
3,4-diethoxy-2-fluorobenzonitrile
CID 23093717
2-fluoro-3-(pentan-2-yloxymethyl)benzonitrile
CID 107115256
4-(2-ethoxypropylamino)-2,3-difluorobenzonitrile
CID 107934163
4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile
CID 107933841
2,3-difluoro-4-(2-methoxyethoxy)benzonitrile
CID 167407689
2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile
CID 14548499
2-(2,3-difluoro-4-hydroxyphenyl)butanenitrile
CID 130134583
2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile
CID 107534385
2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzonitrile
CID 23052003

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(1-propoxypropyl)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(1-propoxypropyl)benzonitrile (CID 45108196) is 2,3-difluoro-4-(1-propoxypropyl)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(1-propoxypropyl)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(1-propoxypropyl)benzonitrile is CCCOC(CC)c1ccc(C#N)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(1-propoxypropyl)benzonitrile?
The InChIKey is HFZBPCOOPYCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c1-3-7-17-11(4-2)10-6-5-9(8-16)12(14)13(10)15/h5-6,11H,3-4,7H2,1-2H3.
What are the key properties of 2,3-difluoro-4-(1-propoxypropyl)benzonitrile?
2,3-difluoro-4-(1-propoxypropyl)benzonitrile has a molecular weight of 239.26 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(1-propoxypropyl)benzonitrile is sourced from PubChem (CID 45108196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).