2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 133375968

IUPAC2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCC1(CCO)CCC1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)12-2-3-13(11(8-12)9-19)20-10-14(6-7-21)4-1-5-14/h2-3,8,20-21H,1,4-7,10H2
InChIKeyRYEZQJJAKFUHEN-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.54
Rot. Bonds5

About 2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile

2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 133375968) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID133375968
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCC1(CCO)CCC1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)12-2-3-13(11(8-12)9-19)20-10-14(6-7-21)4-1-5-14/h2-3,8,20-21H,1,4-7,10H2
InChIKeyRYEZQJJAKFUHEN-UHFFFAOYSA-N
XLogP3.54
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile (CID 133375968) is 2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCC1(CCO)CCC1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is RYEZQJJAKFUHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)12-2-3-13(11(8-12)9-19)20-10-14(6-7-21)4-1-5-14/h2-3,8,20-21H,1,4-7,10H2.
What are the key properties of 2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile?
2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133375968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).