8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine

C13H13F3N2O — CID 103140102

IUPAC8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine
SMILESNc1ccc(OCCCC(F)(F)F)c2cnccc12
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)5-1-7-19-12-3-2-11(17)9-4-6-18-8-10(9)12/h2-4,6,8H,1,5,7,17H2
InChIKeyCMHONLCFBBHRDM-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.54
Rot. Bonds4

About 8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine

8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine (PubChem CID 103140102) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine.

Molecular Properties

Compound Name8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine
PubChem CID103140102
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine
SMILESNc1ccc(OCCCC(F)(F)F)c2cnccc12
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)5-1-7-19-12-3-2-11(17)9-4-6-18-8-10(9)12/h2-4,6,8H,1,5,7,17H2
InChIKeyCMHONLCFBBHRDM-UHFFFAOYSA-N
XLogP3.54
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine?
The IUPAC name of 8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine (CID 103140102) is 8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine.
What is the SMILES notation for 8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine?
The canonical SMILES for 8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine is Nc1ccc(OCCCC(F)(F)F)c2cnccc12.
What is the InChIKey of 8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine?
The InChIKey is CMHONLCFBBHRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)5-1-7-19-12-3-2-11(17)9-4-6-18-8-10(9)12/h2-4,6,8H,1,5,7,17H2.
What are the key properties of 8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine?
8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine has a molecular weight of 270.25 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4,4-trifluorobutoxy)isoquinolin-5-amine is sourced from PubChem (CID 103140102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).