2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile

C13H13F3N2O — CID 43610232

IUPAC2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NC1CCOCC1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)10-1-2-12(9(7-10)8-17)18-11-3-5-19-6-4-11/h1-2,7,11,18H,3-6H2
InChIKeyUKMWAEMNZAQOSZ-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.17
Rot. Bonds2

About 2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile

2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 43610232) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID43610232
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NC1CCOCC1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)10-1-2-12(9(7-10)8-17)18-11-3-5-19-6-4-11/h1-2,7,11,18H,3-6H2
InChIKeyUKMWAEMNZAQOSZ-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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile (CID 43610232) is 2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is UKMWAEMNZAQOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)10-1-2-12(9(7-10)8-17)18-11-3-5-19-6-4-11/h1-2,7,11,18H,3-6H2.
What are the key properties of 2-(oxan-4-ylamino)-5-(trifluoromethyl)benzonitrile?
2-(oxan-4-ylamino)-5-(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-4-ylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43610232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).