N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine

C11H9F3N2O — CID 117356971

IUPACN-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine
SMILESONCc1ccc2c(C(F)(F)F)cncc2c1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)10-6-15-5-8-3-7(4-16-17)1-2-9(8)10/h1-3,5-6,16-17H,4H2
InChIKeyDZDBQILTVYPLGA-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.73
Rot. Bonds2

About N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine

N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine (PubChem CID 117356971) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine.

Molecular Properties

Compound NameN-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine
PubChem CID117356971
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC NameN-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine
SMILESONCc1ccc2c(C(F)(F)F)cncc2c1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)10-6-15-5-8-3-7(4-16-17)1-2-9(8)10/h1-3,5-6,16-17H,4H2
InChIKeyDZDBQILTVYPLGA-UHFFFAOYSA-N
XLogP2.73
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine?
The IUPAC name of N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine (CID 117356971) is N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine.
What is the SMILES notation for N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine?
The canonical SMILES for N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine is ONCc1ccc2c(C(F)(F)F)cncc2c1.
What is the InChIKey of N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine?
The InChIKey is DZDBQILTVYPLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c12-11(13,14)10-6-15-5-8-3-7(4-16-17)1-2-9(8)10/h1-3,5-6,16-17H,4H2.
What are the key properties of N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine?
N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine has a molecular weight of 242.20 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine is sourced from PubChem (CID 117356971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).