3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile

C12H13F2N3 — CID 54996513

IUPAC3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile
SMILESN#CCCN(c1c(F)cc(N)cc1F)C1CC1
InChIInChI=1S/C12H13F2N3/c13-10-6-8(16)7-11(14)12(10)17(5-1-4-15)9-2-3-9/h6-7,9H,1-3,5,16H2
InChIKeyMSPOJXUJOBMOBY-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.43
Rot. Bonds4

About 3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile

3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile (PubChem CID 54996513) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile.

Molecular Properties

Compound Name3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile
PubChem CID54996513
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile
SMILESN#CCCN(c1c(F)cc(N)cc1F)C1CC1
InChIInChI=1S/C12H13F2N3/c13-10-6-8(16)7-11(14)12(10)17(5-1-4-15)9-2-3-9/h6-7,9H,1-3,5,16H2
InChIKeyMSPOJXUJOBMOBY-UHFFFAOYSA-N
XLogP2.43
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile?
The IUPAC name of 3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile (CID 54996513) is 3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile.
What is the SMILES notation for 3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile?
The canonical SMILES for 3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile is N#CCCN(c1c(F)cc(N)cc1F)C1CC1.
What is the InChIKey of 3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile?
The InChIKey is MSPOJXUJOBMOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c13-10-6-8(16)7-11(14)12(10)17(5-1-4-15)9-2-3-9/h6-7,9H,1-3,5,16H2.
What are the key properties of 3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile?
3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile has a molecular weight of 237.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-N-cyclopropyl-2,6-difluoroanilino)propanenitrile is sourced from PubChem (CID 54996513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).