3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile

C12H9F5N2 — CID 174336438

IUPAC3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile
SMILESN#Cc1cc(F)c(NC2CC(C(F)(F)F)C2)c(F)c1
InChIInChI=1S/C12H9F5N2/c13-9-1-6(5-18)2-10(14)11(9)19-8-3-7(4-8)12(15,16)17/h1-2,7-8,19H,3-4H2
InChIKeyAPGXZCQUVGEHLB-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.59
Rot. Bonds2

About 3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile

3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile (PubChem CID 174336438) has the molecular formula C12H9F5N2 and a molecular weight of 276.21 g/mol. Its IUPAC name is 3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile
PubChem CID174336438
Molecular FormulaC12H9F5N2
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile
SMILESN#Cc1cc(F)c(NC2CC(C(F)(F)F)C2)c(F)c1
InChIInChI=1S/C12H9F5N2/c13-9-1-6(5-18)2-10(14)11(9)19-8-3-7(4-8)12(15,16)17/h1-2,7-8,19H,3-4H2
InChIKeyAPGXZCQUVGEHLB-UHFFFAOYSA-N
XLogP3.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile (CID 174336438) is 3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile is N#Cc1cc(F)c(NC2CC(C(F)(F)F)C2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile?
The InChIKey is APGXZCQUVGEHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N2/c13-9-1-6(5-18)2-10(14)11(9)19-8-3-7(4-8)12(15,16)17/h1-2,7-8,19H,3-4H2.
What are the key properties of 3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile?
3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile has a molecular weight of 276.21 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[3-(trifluoromethyl)cyclobutyl]amino]benzonitrile is sourced from PubChem (CID 174336438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).