5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile

C15H20F2N2O2 — CID 115884218

IUPAC5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile
SMILESCOc1ccc(OC(F)F)c(NCC(C)(C)CCC#N)c1
InChIInChI=1S/C15H20F2N2O2/c1-15(2,7-4-8-18)10-19-12-9-11(20-3)5-6-13(12)21-14(16)17/h5-6,9,14,19H,4,7,10H2,1-3H3
InChIKeyHTZZJHWOHKNRSU-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.04
Rot. Bonds8

About 5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile

5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile (PubChem CID 115884218) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile
PubChem CID115884218
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile
SMILESCOc1ccc(OC(F)F)c(NCC(C)(C)CCC#N)c1
InChIInChI=1S/C15H20F2N2O2/c1-15(2,7-4-8-18)10-19-12-9-11(20-3)5-6-13(12)21-14(16)17/h5-6,9,14,19H,4,7,10H2,1-3H3
InChIKeyHTZZJHWOHKNRSU-UHFFFAOYSA-N
XLogP4.04
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(difluoromethoxy)-5-methoxyanilino]-2,2-dimethylpropan-1-ol
CID 81412021
5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile
CID 115884039
5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile
CID 115743231
2-[[2-(difluoromethoxy)-5-methoxyanilino]methyl]-2-methylbutan-1-ol
CID 81412901
2-[[2-(difluoromethoxy)-5-methoxyanilino]methyl]-2-ethylbutan-1-ol
CID 81401237
2-(difluoromethoxy)-5-methoxy-N-(2-methylpropyl)aniline
CID 43699541
5-(2,5-dimethoxyanilino)pentanenitrile
CID 60680727
1-chloro-3-[2-(difluoromethoxy)-5-methoxyanilino]propan-2-ol
CID 168639388
2-[[2-(difluoromethoxy)-5-methoxyanilino]methyl]phenol
CID 43699564
N-[2-(difluoromethoxy)-5-methoxyphenyl]-2,2-dimethylpropanamide
CID 64593385
N-[(4-bromothiophen-2-yl)methyl]-2-(difluoromethoxy)-5-methoxyaniline
CID 43699802
2-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)aniline
CID 43699612

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile?
The IUPAC name of 5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile (CID 115884218) is 5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile is COc1ccc(OC(F)F)c(NCC(C)(C)CCC#N)c1.
What is the InChIKey of 5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile?
The InChIKey is HTZZJHWOHKNRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-15(2,7-4-8-18)10-19-12-9-11(20-3)5-6-13(12)21-14(16)17/h5-6,9,14,19H,4,7,10H2,1-3H3.
What are the key properties of 5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile?
5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile has a molecular weight of 298.33 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 115884218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).