4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile

C12H12F3N3 — CID 80559778

IUPAC4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CC(N)C2)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3/c13-12(14,15)10-3-7(6-16)1-2-11(10)18-9-4-8(17)5-9/h1-3,8-9,18H,4-5,17H2
InChIKeySZERBJHELVSIGW-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.48
Rot. Bonds2

About 4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile

4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 80559778) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile
PubChem CID80559778
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CC(N)C2)c(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3/c13-12(14,15)10-3-7(6-16)1-2-11(10)18-9-4-8(17)5-9/h1-3,8-9,18H,4-5,17H2
InChIKeySZERBJHELVSIGW-UHFFFAOYSA-N
XLogP2.48
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile (CID 80559778) is 4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CC(N)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is SZERBJHELVSIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c13-12(14,15)10-3-7(6-16)1-2-11(10)18-9-4-8(17)5-9/h1-3,8-9,18H,4-5,17H2.
What are the key properties of 4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile?
4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 255.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 80559778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).