3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile

C12H15F2N3O — CID 63285147

IUPAC3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1c(N)ccc(F)c1F
InChIInChI=1S/C12H15F2N3O/c1-18-8-7-17(6-2-5-15)12-10(16)4-3-9(13)11(12)14/h3-4H,2,6-8,16H2,1H3
InChIKeyCDONPHVDWDNZRV-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.91
Rot. Bonds6

About 3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile

3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile (PubChem CID 63285147) has the molecular formula C12H15F2N3O and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile
PubChem CID63285147
Molecular FormulaC12H15F2N3O
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1c(N)ccc(F)c1F
InChIInChI=1S/C12H15F2N3O/c1-18-8-7-17(6-2-5-15)12-10(16)4-3-9(13)11(12)14/h3-4H,2,6-8,16H2,1H3
InChIKeyCDONPHVDWDNZRV-UHFFFAOYSA-N
XLogP1.91
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-N,2-N-bis(2-methoxyethyl)benzene-1,2-diamine
CID 62531981
3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile
CID 62532506
3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285622
3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile
CID 62532854
3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile
CID 63285271
3-[2,6-difluoro-N-(2-methoxyethyl)-4-nitroanilino]propanenitrile
CID 103828734
3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285543
3-[(5-amino-6-propoxy-2-pyridinyl)-(2-methoxyethyl)amino]propanenitrile
CID 63285578
3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]-(2-methoxyethyl)amino]propanenitrile
CID 63285621
3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63330764
2-N-ethyl-3,4-difluoro-2-N-propylbenzene-1,2-diamine
CID 62531626
3-[2-methoxyethyl(pyridin-4-yl)amino]propanenitrile
CID 55218453

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile (CID 63285147) is 3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile is COCCN(CCC#N)c1c(N)ccc(F)c1F.
What is the InChIKey of 3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile?
The InChIKey is CDONPHVDWDNZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O/c1-18-8-7-17(6-2-5-15)12-10(16)4-3-9(13)11(12)14/h3-4H,2,6-8,16H2,1H3.
What are the key properties of 3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile?
3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile has a molecular weight of 255.27 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile is sourced from PubChem (CID 63285147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).