4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine

C12H13F2N3 — CID 113383859

IUPAC4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine
SMILESCc1cc(NCC(F)F)c2cc(N)ccc2n1
InChIInChI=1S/C12H13F2N3/c1-7-4-11(16-6-12(13)14)9-5-8(15)2-3-10(9)17-7/h2-5,12H,6,15H2,1H3,(H,16,17)
InChIKeyRQTUPMHXGNAOIK-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.80
Rot. Bonds3

About 4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine

4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine (PubChem CID 113383859) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine
PubChem CID113383859
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine
SMILESCc1cc(NCC(F)F)c2cc(N)ccc2n1
InChIInChI=1S/C12H13F2N3/c1-7-4-11(16-6-12(13)14)9-5-8(15)2-3-10(9)17-7/h2-5,12H,6,15H2,1H3,(H,16,17)
InChIKeyRQTUPMHXGNAOIK-UHFFFAOYSA-N
XLogP2.80
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoroethyl)-6-fluoro-2-methylquinolin-4-amine
CID 133368446
N-[3-[(6-amino-2-methylquinolin-4-yl)amino]propyl]methanesulfonamide
CID 106333831
2-methyl-4-N-(4-methylphenyl)quinoline-4,6-diamine
CID 22417903
2-methyl-4-N-(thiolan-3-ylmethyl)quinoline-4,6-diamine
CID 107294982
3-[(6-amino-2-methylquinolin-4-yl)amino]-4-methylpentan-1-ol
CID 106348264
4-N,2-diethylquinoline-4,6-diamine
CID 112655264
4-N-[2-(cyclohexen-1-yl)ethyl]-2-methylquinoline-4,6-diamine
CID 107846198
1-[(6-fluoro-2-methylquinolin-4-yl)amino]-3-methoxypropan-2-ol
CID 133394039
2-methyl-4-methylsulfanylquinolin-6-amine
CID 18007705
1-[(6-fluoro-2-methylquinolin-4-yl)amino]pentan-2-ol
CID 133388853
N-ethyl-2,6-dimethylquinolin-4-amine
CID 62201642
N'-(2,6-dimethylquinolin-4-yl)ethane-1,2-diamine
CID 3132199

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine?
The IUPAC name of 4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine (CID 113383859) is 4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine.
What is the SMILES notation for 4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine?
The canonical SMILES for 4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine is Cc1cc(NCC(F)F)c2cc(N)ccc2n1.
What is the InChIKey of 4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine?
The InChIKey is RQTUPMHXGNAOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-7-4-11(16-6-12(13)14)9-5-8(15)2-3-10(9)17-7/h2-5,12H,6,15H2,1H3,(H,16,17).
What are the key properties of 4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine?
4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine has a molecular weight of 237.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoroethyl)-2-methylquinoline-4,6-diamine is sourced from PubChem (CID 113383859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).