8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine

C11H9F3N2O — CID 103139582

IUPAC8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine
SMILESNc1ccc(OCC(F)(F)F)c2cnccc12
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)6-17-10-2-1-9(15)7-3-4-16-5-8(7)10/h1-5H,6,15H2
InChIKeyLHVIQWNVQDCNHV-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.76
Rot. Bonds2

About 8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine

8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine (PubChem CID 103139582) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine.

Molecular Properties

Compound Name8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine
PubChem CID103139582
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine
SMILESNc1ccc(OCC(F)(F)F)c2cnccc12
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)6-17-10-2-1-9(15)7-3-4-16-5-8(7)10/h1-5H,6,15H2
InChIKeyLHVIQWNVQDCNHV-UHFFFAOYSA-N
XLogP2.76
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

AL-37350A
CID 10331436
2-(3,7,8,9-Tetrahydro-pyrano[3,2-e]indol-1-yl)-ethylamine
CID 10353268
1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]indol-1-yl)-ethylamine
CID 9856041
1-Methyl-2-(3-methyl-3,7,8,9-tetrahydro-pyrano[3,2-e]indol-1-yl)-ethylamine
CID 10131066
(R)-1-Methyl-2-(3,7,8,9-tetrahydro-pyrano[3,2-e]indol-1-yl)-ethylamine
CID 11020695
3,7,8,9-Tetrahydro-3-methylpyrano(3,2-e)indole-1-ethanamine
CID 132564
Dimethyl-[2-(3-methyl-3,7,8,9-tetrahydro-pyrano[3,2-e]indol-1-yl)-ethyl]-amine
CID 10244251
1-(2-Dimethylaminoethyl)dihydropyrano(3,2-e)indole
CID 15011385
Quinoline, 6-(vinyloxy)-
CID 3042204
4-(Quinolin-4-yloxy)aniline
CID 53330117
6-Phenoxyquinolin-4-amine
CID 58460307
8-Methoxyisoquinoline
CID 11959084

Frequently Asked Questions

What is the IUPAC name of 8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine?
The IUPAC name of 8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine (CID 103139582) is 8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine.
What is the SMILES notation for 8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine?
The canonical SMILES for 8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine is Nc1ccc(OCC(F)(F)F)c2cnccc12.
What is the InChIKey of 8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine?
The InChIKey is LHVIQWNVQDCNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c12-11(13,14)6-17-10-2-1-9(15)7-3-4-16-5-8(7)10/h1-5H,6,15H2.
What are the key properties of 8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine?
8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine has a molecular weight of 242.20 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2,2-trifluoroethoxy)isoquinolin-5-amine is sourced from PubChem (CID 103139582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).