3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile

C12H15F2N3 — CID 62532854

IUPAC3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile
SMILESCC(C)N(CCC#N)c1c(N)ccc(F)c1F
InChIInChI=1S/C12H15F2N3/c1-8(2)17(7-3-6-15)12-10(16)5-4-9(13)11(12)14/h4-5,8H,3,7,16H2,1-2H3
InChIKeyBILKCYANFKNSBW-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.68
Rot. Bonds4

About 3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile

3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile (PubChem CID 62532854) has the molecular formula C12H15F2N3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile.

Molecular Properties

Compound Name3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile
PubChem CID62532854
Molecular FormulaC12H15F2N3
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile
SMILESCC(C)N(CCC#N)c1c(N)ccc(F)c1F
InChIInChI=1S/C12H15F2N3/c1-8(2)17(7-3-6-15)12-10(16)5-4-9(13)11(12)14/h4-5,8H,3,7,16H2,1-2H3
InChIKeyBILKCYANFKNSBW-UHFFFAOYSA-N
XLogP2.68
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile
CID 62532506
3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285147
3,4-difluoro-2-N-methyl-2-N-propan-2-ylbenzene-1,2-diamine
CID 62533650
3-[4-(chloromethyl)-2,6-difluoro-N-propan-2-ylanilino]propanenitrile
CID 63077767
3-[(6-amino-3,5-difluoro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 114074352
3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 63063256
3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43577476
3-[4-[2-cyanoethyl(propan-2-yl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983654
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
CID 63372555
2-N-ethyl-3,4-difluoro-2-N-propylbenzene-1,2-diamine
CID 62531626
2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 113419770
3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 115554767

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile?
The IUPAC name of 3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile (CID 62532854) is 3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile.
What is the SMILES notation for 3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile?
The canonical SMILES for 3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile is CC(C)N(CCC#N)c1c(N)ccc(F)c1F.
What is the InChIKey of 3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile?
The InChIKey is BILKCYANFKNSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3/c1-8(2)17(7-3-6-15)12-10(16)5-4-9(13)11(12)14/h4-5,8H,3,7,16H2,1-2H3.
What are the key properties of 3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile?
3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile has a molecular weight of 239.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile is sourced from PubChem (CID 62532854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).