3-(2,5-difluoro-4-methylanilino)pentanenitrile

C12H14F2N2 — CID 103585766

IUPAC3-(2,5-difluoro-4-methylanilino)pentanenitrile
SMILESCCC(CC#N)Nc1cc(F)c(C)cc1F
InChIInChI=1S/C12H14F2N2/c1-3-9(4-5-15)16-12-7-10(13)8(2)6-11(12)14/h6-7,9,16H,3-4H2,1-2H3
InChIKeyLLUMRPPJHBJMRX-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.38
Rot. Bonds4

About 3-(2,5-difluoro-4-methylanilino)pentanenitrile

3-(2,5-difluoro-4-methylanilino)pentanenitrile (PubChem CID 103585766) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methylanilino)pentanenitrile.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methylanilino)pentanenitrile
PubChem CID103585766
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name3-(2,5-difluoro-4-methylanilino)pentanenitrile
SMILESCCC(CC#N)Nc1cc(F)c(C)cc1F
InChIInChI=1S/C12H14F2N2/c1-3-9(4-5-15)16-12-7-10(13)8(2)6-11(12)14/h6-7,9,16H,3-4H2,1-2H3
InChIKeyLLUMRPPJHBJMRX-UHFFFAOYSA-N
XLogP3.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-2-fluoroanilino)pentanenitrile
CID 43175166
3-(2,4,5-trichloroanilino)pentanenitrile
CID 43368249
N-(1-ethylsulfonylpropan-2-yl)-2,5-difluoro-4-methylaniline
CID 103584982
N-(1-ethoxypropan-2-yl)-2,5-difluoro-4-methylaniline
CID 103585345
N-but-3-yn-2-yl-2,5-difluoro-4-methylaniline
CID 103585508
3-(5-bromo-2-chloroanilino)pentanenitrile
CID 62915038
3-(2,5-difluoro-4-methylanilino)butan-2-ol
CID 103585594
4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol
CID 103584719
N-[1-(2,4-dichlorophenyl)propyl]-2,5-difluoro-4-methylaniline
CID 103585203
3-(3-methylsulfanylanilino)pentanenitrile
CID 43175083
3-(2,3,5-trifluoroanilino)butanenitrile
CID 62811152
3-(4-bromoanilino)pentanenitrile
CID 43368613

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-methylanilino)pentanenitrile?
The IUPAC name of 3-(2,5-difluoro-4-methylanilino)pentanenitrile (CID 103585766) is 3-(2,5-difluoro-4-methylanilino)pentanenitrile.
What is the SMILES notation for 3-(2,5-difluoro-4-methylanilino)pentanenitrile?
The canonical SMILES for 3-(2,5-difluoro-4-methylanilino)pentanenitrile is CCC(CC#N)Nc1cc(F)c(C)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-methylanilino)pentanenitrile?
The InChIKey is LLUMRPPJHBJMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2/c1-3-9(4-5-15)16-12-7-10(13)8(2)6-11(12)14/h6-7,9,16H,3-4H2,1-2H3.
What are the key properties of 3-(2,5-difluoro-4-methylanilino)pentanenitrile?
3-(2,5-difluoro-4-methylanilino)pentanenitrile has a molecular weight of 224.25 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methylanilino)pentanenitrile is sourced from PubChem (CID 103585766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).