4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile

C13H16FN3O — CID 66197260

IUPAC4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile
SMILESCCOC1CC(N)C1Nc1ccc(C#N)cc1F
InChIInChI=1S/C13H16FN3O/c1-2-18-12-6-10(16)13(12)17-11-4-3-8(7-15)5-9(11)14/h3-5,10,12-13,17H,2,6,16H2,1H3
InChIKeySSEHOVLTLQAYOM-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.61
Rot. Bonds4

About 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile

4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile (PubChem CID 66197260) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile
PubChem CID66197260
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile
SMILESCCOC1CC(N)C1Nc1ccc(C#N)cc1F
InChIInChI=1S/C13H16FN3O/c1-2-18-12-6-10(16)13(12)17-11-4-3-8(7-15)5-9(11)14/h3-5,10,12-13,17H,2,6,16H2,1H3
InChIKeySSEHOVLTLQAYOM-UHFFFAOYSA-N
XLogP1.61
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile (CID 66197260) is 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile is CCOC1CC(N)C1Nc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile?
The InChIKey is SSEHOVLTLQAYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-2-18-12-6-10(16)13(12)17-11-4-3-8(7-15)5-9(11)14/h3-5,10,12-13,17H,2,6,16H2,1H3.
What are the key properties of 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile?
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile has a molecular weight of 249.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 66197260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).