3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile

C15H13F2N3 — CID 62605345

IUPAC3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2cc(F)cc(F)c2)c(N)c1
InChIInChI=1S/C15H13F2N3/c16-12-5-10(6-13(17)8-12)3-4-20-15-2-1-11(9-18)7-14(15)19/h1-2,5-8,20H,3-4,19H2
InChIKeyJMZHXKFAWBBPQM-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.07
Rot. Bonds4

About 3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile

3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile (PubChem CID 62605345) has the molecular formula C15H13F2N3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile
PubChem CID62605345
Molecular FormulaC15H13F2N3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCc2cc(F)cc(F)c2)c(N)c1
InChIInChI=1S/C15H13F2N3/c16-12-5-10(6-13(17)8-12)3-4-20-15-2-1-11(9-18)7-14(15)19/h1-2,5-8,20H,3-4,19H2
InChIKeyJMZHXKFAWBBPQM-UHFFFAOYSA-N
XLogP3.07
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
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-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile?
The IUPAC name of 3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile (CID 62605345) is 3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile is N#Cc1ccc(NCCc2cc(F)cc(F)c2)c(N)c1.
What is the InChIKey of 3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile?
The InChIKey is JMZHXKFAWBBPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3/c16-12-5-10(6-13(17)8-12)3-4-20-15-2-1-11(9-18)7-14(15)19/h1-2,5-8,20H,3-4,19H2.
What are the key properties of 3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile?
3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile has a molecular weight of 273.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 62605345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).