3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile

C13H10BrF3N2 — CID 167313170

IUPAC3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile
SMILESN#Cc1ccc(NC23CC(C(F)(F)F)(C2)C3)c(Br)c1
InChIInChI=1S/C13H10BrF3N2/c14-9-3-8(4-18)1-2-10(9)19-12-5-11(6-12,7-12)13(15,16)17/h1-3,19H,5-7H2
InChIKeyOOJVTNJVDVEOIU-UHFFFAOYSA-N
MW331.14 g/mol
LogP4.22
Rot. Bonds2

About 3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile

3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile (PubChem CID 167313170) has the molecular formula C13H10BrF3N2 and a molecular weight of 331.14 g/mol. Its IUPAC name is 3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile
PubChem CID167313170
Molecular FormulaC13H10BrF3N2
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC Name3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile
SMILESN#Cc1ccc(NC23CC(C(F)(F)F)(C2)C3)c(Br)c1
InChIInChI=1S/C13H10BrF3N2/c14-9-3-8(4-18)1-2-10(9)19-12-5-11(6-12,7-12)13(15,16)17/h1-3,19H,5-7H2
InChIKeyOOJVTNJVDVEOIU-UHFFFAOYSA-N
XLogP4.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile (CID 167313170) is 3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile is N#Cc1ccc(NC23CC(C(F)(F)F)(C2)C3)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile?
The InChIKey is OOJVTNJVDVEOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2/c14-9-3-8(4-18)1-2-10(9)19-12-5-11(6-12,7-12)13(15,16)17/h1-3,19H,5-7H2.
What are the key properties of 3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile?
3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile has a molecular weight of 331.14 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]amino]benzonitrile is sourced from PubChem (CID 167313170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).