2,3-difluoro-4-propan-2-ylbenzonitrile;propane

C13H17F2N — CID 156647917

IUPAC2,3-difluoro-4-propan-2-ylbenzonitrile;propane
SMILESCC(C)c1ccc(C#N)c(F)c1F.CCC
InChIInChI=1S/C10H9F2N.C3H8/c1-6(2)8-4-3-7(5-13)9(11)10(8)12;1-3-2/h3-4,6H,1-2H3;3H2,1-2H3
InChIKeyIIUGWWUBEYPDFT-UHFFFAOYSA-N
MW225.28 g/mol
LogP4.38
Rot. Bonds1

About 2,3-difluoro-4-propan-2-ylbenzonitrile;propane

2,3-difluoro-4-propan-2-ylbenzonitrile;propane (PubChem CID 156647917) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 2,3-difluoro-4-propan-2-ylbenzonitrile;propane.

Molecular Properties

Compound Name2,3-difluoro-4-propan-2-ylbenzonitrile;propane
PubChem CID156647917
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name2,3-difluoro-4-propan-2-ylbenzonitrile;propane
SMILESCC(C)c1ccc(C#N)c(F)c1F.CCC
InChIInChI=1S/C10H9F2N.C3H8/c1-6(2)8-4-3-7(5-13)9(11)10(8)12;1-3-2/h3-4,6H,1-2H3;3H2,1-2H3
InChIKeyIIUGWWUBEYPDFT-UHFFFAOYSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-difluoro-4-(1-propoxypropyl)benzonitrile
CID 45108196
4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile
CID 107933841
3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile
CID 153390001
5-(chloromethyl)-2-propan-2-ylbenzonitrile
CID 58020865
2,3-difluoro-6-propan-2-ylbenzonitrile
CID 59589200
2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 107933486
3,4-diethoxy-2-fluorobenzonitrile
CID 23093717
ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile
CID 171820433
4-(2-ethoxypropylamino)-2,3-difluorobenzonitrile
CID 107934163
2,3-difluoro-4-(4-propan-2-ylanilino)benzonitrile
CID 107933203
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
4-chloro-2,3-difluorobenzonitrile
CID 67940983

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-propan-2-ylbenzonitrile;propane?
The IUPAC name of 2,3-difluoro-4-propan-2-ylbenzonitrile;propane (CID 156647917) is 2,3-difluoro-4-propan-2-ylbenzonitrile;propane.
What is the SMILES notation for 2,3-difluoro-4-propan-2-ylbenzonitrile;propane?
The canonical SMILES for 2,3-difluoro-4-propan-2-ylbenzonitrile;propane is CC(C)c1ccc(C#N)c(F)c1F.CCC.
What is the InChIKey of 2,3-difluoro-4-propan-2-ylbenzonitrile;propane?
The InChIKey is IIUGWWUBEYPDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N.C3H8/c1-6(2)8-4-3-7(5-13)9(11)10(8)12;1-3-2/h3-4,6H,1-2H3;3H2,1-2H3.
What are the key properties of 2,3-difluoro-4-propan-2-ylbenzonitrile;propane?
2,3-difluoro-4-propan-2-ylbenzonitrile;propane has a molecular weight of 225.28 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-propan-2-ylbenzonitrile;propane is sourced from PubChem (CID 156647917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).