3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile

C11H13F2N3 — CID 63225579

IUPAC3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile
SMILESCC(CC#N)N(C)c1c(F)cc(N)cc1F
InChIInChI=1S/C11H13F2N3/c1-7(3-4-14)16(2)11-9(12)5-8(15)6-10(11)13/h5-7H,3,15H2,1-2H3
InChIKeyBQHMVQTWOKJEBR-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.29
Rot. Bonds3

About 3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile

3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile (PubChem CID 63225579) has the molecular formula C11H13F2N3 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile.

Molecular Properties

Compound Name3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile
PubChem CID63225579
Molecular FormulaC11H13F2N3
Molecular Weight225.24 g/mol
Exact Mass225.11
IUPAC Name3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile
SMILESCC(CC#N)N(C)c1c(F)cc(N)cc1F
InChIInChI=1S/C11H13F2N3/c1-7(3-4-14)16(2)11-9(12)5-8(15)6-10(11)13/h5-7H,3,15H2,1-2H3
InChIKeyBQHMVQTWOKJEBR-UHFFFAOYSA-N
XLogP2.29
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile?
The IUPAC name of 3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile (CID 63225579) is 3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile.
What is the SMILES notation for 3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile?
The canonical SMILES for 3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile is CC(CC#N)N(C)c1c(F)cc(N)cc1F.
What is the InChIKey of 3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile?
The InChIKey is BQHMVQTWOKJEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3/c1-7(3-4-14)16(2)11-9(12)5-8(15)6-10(11)13/h5-7H,3,15H2,1-2H3.
What are the key properties of 3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile?
3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile has a molecular weight of 225.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,6-difluoro-N-methylanilino)butanenitrile is sourced from PubChem (CID 63225579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).