4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile

C15H15F3N2 — CID 63430000

IUPAC4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CC3CCC2C3)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2/c16-15(17,18)12-6-10(8-19)2-4-13(12)20-14-7-9-1-3-11(14)5-9/h2,4,6,9,11,14,20H,1,3,5,7H2
InChIKeyJGVKFZUQXFRFEL-UHFFFAOYSA-N
MW280.29 g/mol
LogP4.18
Rot. Bonds2

About 4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile

4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile (PubChem CID 63430000) has the molecular formula C15H15F3N2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile
PubChem CID63430000
Molecular FormulaC15H15F3N2
Molecular Weight280.29 g/mol
Exact Mass280.12
IUPAC Name4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CC3CCC2C3)c(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2/c16-15(17,18)12-6-10(8-19)2-4-13(12)20-14-7-9-1-3-11(14)5-9/h2,4,6,9,11,14,20H,1,3,5,7H2
InChIKeyJGVKFZUQXFRFEL-UHFFFAOYSA-N
XLogP4.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile (CID 63430000) is 4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CC3CCC2C3)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile?
The InChIKey is JGVKFZUQXFRFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2/c16-15(17,18)12-6-10(8-19)2-4-13(12)20-14-7-9-1-3-11(14)5-9/h2,4,6,9,11,14,20H,1,3,5,7H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile?
4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile has a molecular weight of 280.29 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63430000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).