8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine

C12H13F2N3 — CID 103139247

IUPAC8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine
SMILESCN(CC(F)F)c1ccc(N)c2ccncc12
InChIInChI=1S/C12H13F2N3/c1-17(7-12(13)14)11-3-2-10(15)8-4-5-16-6-9(8)11/h2-6,12H,7,15H2,1H3
InChIKeyNRNISODOAQLCRR-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.52
Rot. Bonds3

About 8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine

8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine (PubChem CID 103139247) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine
PubChem CID103139247
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine
SMILESCN(CC(F)F)c1ccc(N)c2ccncc12
InChIInChI=1S/C12H13F2N3/c1-17(7-12(13)14)11-3-2-10(15)8-4-5-16-6-9(8)11/h2-6,12H,7,15H2,1H3
InChIKeyNRNISODOAQLCRR-UHFFFAOYSA-N
XLogP2.52
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-N-methyl-8-N-[(1-methylpyrazol-4-yl)methyl]isoquinoline-5,8-diamine
CID 103137557
8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine
CID 103138752
8-N-methyl-8-N-(4-methylcyclohexyl)isoquinoline-5,8-diamine
CID 103137554
2-[(8-aminoisoquinolin-5-yl)-methylamino]-N,N-dimethylacetamide
CID 43448835
5-N-(cyclopentylmethyl)-5-N-methylisoquinoline-5,8-diamine
CID 63631040
8-N-ethyl-8-N-(2-fluorophenyl)isoquinoline-5,8-diamine
CID 103138033
isoquinoline-5,8-diamine;hydrochloride
CID 75525603
8-(2,2-difluoroethoxy)isoquinolin-5-amine
CID 103140098
8-(3-methylbutylsulfanyl)isoquinolin-5-amine
CID 107748090
8-ethylisoquinolin-5-amine
CID 58807103
5-N-propan-2-yl-5-N-propylisoquinoline-5,8-diamine
CID 43382753
5-N-(4-ethylcyclohexyl)-5-N-methylisoquinoline-5,8-diamine
CID 61451033

Frequently Asked Questions

What is the IUPAC name of 8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine?
The IUPAC name of 8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine (CID 103139247) is 8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine?
The canonical SMILES for 8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine is CN(CC(F)F)c1ccc(N)c2ccncc12.
What is the InChIKey of 8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine?
The InChIKey is NRNISODOAQLCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-17(7-12(13)14)11-3-2-10(15)8-4-5-16-6-9(8)11/h2-6,12H,7,15H2,1H3.
What are the key properties of 8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine?
8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine has a molecular weight of 237.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,2-difluoroethyl)-8-N-methylisoquinoline-5,8-diamine is sourced from PubChem (CID 103139247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).