3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile

C13H13F3N2O — CID 86797662

IUPAC3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(NCC2CCOC2)c1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)11-2-1-9(6-17)5-12(11)18-7-10-3-4-19-8-10/h1-2,5,10,18H,3-4,7-8H2
InChIKeyAVFKXPKUXRXNAQ-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.03
Rot. Bonds3

About 3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile

3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile (PubChem CID 86797662) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile
PubChem CID86797662
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(NCC2CCOC2)c1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)11-2-1-9(6-17)5-12(11)18-7-10-3-4-19-8-10/h1-2,5,10,18H,3-4,7-8H2
InChIKeyAVFKXPKUXRXNAQ-UHFFFAOYSA-N
XLogP3.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile (CID 86797662) is 3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)c(NCC2CCOC2)c1.
What is the InChIKey of 3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile?
The InChIKey is AVFKXPKUXRXNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)11-2-1-9(6-17)5-12(11)18-7-10-3-4-19-8-10/h1-2,5,10,18H,3-4,7-8H2.
What are the key properties of 3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile?
3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile has a molecular weight of 270.25 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-ylmethylamino)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86797662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).