2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile

C12H14F2N2O — CID 107933486

IUPAC2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
SMILESCOCC(C)N(C)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C12H14F2N2O/c1-8(7-17-3)16(2)10-5-4-9(6-15)11(13)12(10)14/h4-5,8H,7H2,1-3H3
InChIKeyOOEFPPXSOPHKIN-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.31
Rot. Bonds4

About 2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile

2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile (PubChem CID 107933486) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
PubChem CID107933486
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
SMILESCOCC(C)N(C)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C12H14F2N2O/c1-8(7-17-3)16(2)10-5-4-9(6-15)11(13)12(10)14/h4-5,8H,7H2,1-3H3
InChIKeyOOEFPPXSOPHKIN-UHFFFAOYSA-N
XLogP2.31
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 115367259
2,3-difluoro-4-[2-methoxyethyl(2-methylpropyl)amino]benzonitrile
CID 107933567
methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate
CID 107933615
4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile
CID 103760660
methyl 2-(4-cyano-N-ethyl-2,3-difluoroanilino)acetate
CID 107933593
2,3-difluoro-4-(4-methoxy-N-methylanilino)benzonitrile
CID 107933687
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661
2-chloro-6-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 55211054
4-[cyclopropylmethyl(methyl)amino]-2,3-difluorobenzonitrile
CID 107933424
2,3-difluoro-4-(4-hydroxy-N-methylanilino)benzonitrile
CID 107933214
4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 55188888
2,3-difluoro-4-propan-2-ylbenzonitrile;propane
CID 156647917

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The IUPAC name of 2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile (CID 107933486) is 2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The canonical SMILES for 2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile is COCC(C)N(C)c1ccc(C#N)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
The InChIKey is OOEFPPXSOPHKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-8(7-17-3)16(2)10-5-4-9(6-15)11(13)12(10)14/h4-5,8H,7H2,1-3H3.
What are the key properties of 2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile?
2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile has a molecular weight of 240.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile is sourced from PubChem (CID 107933486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).