5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile

C11H12FN3 — CID 80562506

IUPAC5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NC2CC(N)C2)ccc1F
InChIInChI=1S/C11H12FN3/c12-11-2-1-9(3-7(11)6-13)15-10-4-8(14)5-10/h1-3,8,10,15H,4-5,14H2
InChIKeyFMLNISXBZFCXKG-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.60
Rot. Bonds2

About 5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile

5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile (PubChem CID 80562506) has the molecular formula C11H12FN3 and a molecular weight of 205.24 g/mol. Its IUPAC name is 5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile
PubChem CID80562506
Molecular FormulaC11H12FN3
Molecular Weight205.24 g/mol
Exact Mass205.10
IUPAC Name5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NC2CC(N)C2)ccc1F
InChIInChI=1S/C11H12FN3/c12-11-2-1-9(3-7(11)6-13)15-10-4-8(14)5-10/h1-3,8,10,15H,4-5,14H2
InChIKeyFMLNISXBZFCXKG-UHFFFAOYSA-N
XLogP1.60
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile (CID 80562506) is 5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile is N#Cc1cc(NC2CC(N)C2)ccc1F.
What is the InChIKey of 5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile?
The InChIKey is FMLNISXBZFCXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3/c12-11-2-1-9(3-7(11)6-13)15-10-4-8(14)5-10/h1-3,8,10,15H,4-5,14H2.
What are the key properties of 5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile?
5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile has a molecular weight of 205.24 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile is sourced from PubChem (CID 80562506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).