2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile

C13H13F3N2O — CID 166917908

IUPAC2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1NC1CCCOC1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)10-4-3-9(7-17)12(6-10)18-11-2-1-5-19-8-11/h3-4,6,11,18H,1-2,5,8H2
InChIKeySWSWSXCYJQVISQ-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.17
Rot. Bonds2

About 2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile

2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile (PubChem CID 166917908) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile
PubChem CID166917908
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1NC1CCCOC1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)10-4-3-9(7-17)12(6-10)18-11-2-1-5-19-8-11/h3-4,6,11,18H,1-2,5,8H2
InChIKeySWSWSXCYJQVISQ-UHFFFAOYSA-N
XLogP3.17
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile (CID 166917908) is 2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1NC1CCCOC1.
What is the InChIKey of 2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile?
The InChIKey is SWSWSXCYJQVISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)10-4-3-9(7-17)12(6-10)18-11-2-1-5-19-8-11/h3-4,6,11,18H,1-2,5,8H2.
What are the key properties of 2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile?
2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile has a molecular weight of 270.25 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-ylamino)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 166917908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).