2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile

C13H13F3N2O2 — CID 103847650

IUPAC2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCC1(O)CCOC1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)10-1-2-11(9(5-10)6-17)18-7-12(19)3-4-20-8-12/h1-2,5,18-19H,3-4,7-8H2
InChIKeyPOISMLZTTHNBEW-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.14
Rot. Bonds3

About 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile

2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 103847650) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID103847650
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCC1(O)CCOC1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)10-1-2-11(9(5-10)6-17)18-7-12(19)3-4-20-8-12/h1-2,5,18-19H,3-4,7-8H2
InChIKeyPOISMLZTTHNBEW-UHFFFAOYSA-N
XLogP2.14
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 103847650) is 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCC1(O)CCOC1.
What is the InChIKey of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is POISMLZTTHNBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)10-1-2-11(9(5-10)6-17)18-7-12(19)3-4-20-8-12/h1-2,5,18-19H,3-4,7-8H2.
What are the key properties of 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 286.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyoxolan-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103847650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).