3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile

C11H13F2N3 — CID 62532506

IUPAC3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile
SMILESCCN(CCC#N)c1c(N)ccc(F)c1F
InChIInChI=1S/C11H13F2N3/c1-2-16(7-3-6-14)11-9(15)5-4-8(12)10(11)13/h4-5H,2-3,7,15H2,1H3
InChIKeyKJOCYXYUXUYEDZ-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.29
Rot. Bonds4

About 3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile

3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile (PubChem CID 62532506) has the molecular formula C11H13F2N3 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile.

Molecular Properties

Compound Name3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile
PubChem CID62532506
Molecular FormulaC11H13F2N3
Molecular Weight225.24 g/mol
Exact Mass225.11
IUPAC Name3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile
SMILESCCN(CCC#N)c1c(N)ccc(F)c1F
InChIInChI=1S/C11H13F2N3/c1-2-16(7-3-6-14)11-9(15)5-4-8(12)10(11)13/h4-5H,2-3,7,15H2,1H3
InChIKeyKJOCYXYUXUYEDZ-UHFFFAOYSA-N
XLogP2.29
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.29
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-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285147
2-N-ethyl-3,4-difluoro-2-N-propylbenzene-1,2-diamine
CID 62531626
3-(6-amino-2,3-difluoro-N-propan-2-ylanilino)propanenitrile
CID 62532854
2-N-[3-(diethylamino)propyl]-2-N-ethyl-3,4-difluorobenzene-1,2-diamine
CID 102991239
3-(2-amino-N-ethyl-6-methylanilino)propanenitrile
CID 115550305
3-(2-amino-N-ethyl-5-fluoroanilino)propanenitrile
CID 62377139
3,4-difluoro-2-N,2-N-bis(2-methoxyethyl)benzene-1,2-diamine
CID 62531981
3-(3-amino-N-ethyl-2-methylanilino)propanenitrile
CID 63062738
3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile
CID 115506795
3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile
CID 107259021
3-[ethyl-(3-fluoro-2-pyridinyl)amino]propanenitrile
CID 62733408
N-[2-amino-5-[2-cyanoethyl(ethyl)amino]phenyl]acetamide
CID 155150500

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile?
The IUPAC name of 3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile (CID 62532506) is 3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile.
What is the SMILES notation for 3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile?
The canonical SMILES for 3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile is CCN(CCC#N)c1c(N)ccc(F)c1F.
What is the InChIKey of 3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile?
The InChIKey is KJOCYXYUXUYEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3/c1-2-16(7-3-6-14)11-9(15)5-4-8(12)10(11)13/h4-5H,2-3,7,15H2,1H3.
What are the key properties of 3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile?
3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile has a molecular weight of 225.24 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile is sourced from PubChem (CID 62532506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).