7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine

C13H13F4N3 — CID 83166181

IUPAC7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine
SMILESNc1cc(F)c(NCCCC(F)(F)F)c2ncccc12
InChIInChI=1S/C13H13F4N3/c14-9-7-10(18)8-3-1-5-19-11(8)12(9)20-6-2-4-13(15,16)17/h1,3,5,7,20H,2,4,6,18H2
InChIKeyWSYMMCYTMRJJOF-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.71
Rot. Bonds4

About 7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine

7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine (PubChem CID 83166181) has the molecular formula C13H13F4N3 and a molecular weight of 287.26 g/mol. Its IUPAC name is 7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine.

Molecular Properties

Compound Name7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine
PubChem CID83166181
Molecular FormulaC13H13F4N3
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine
SMILESNc1cc(F)c(NCCCC(F)(F)F)c2ncccc12
InChIInChI=1S/C13H13F4N3/c14-9-7-10(18)8-3-1-5-19-11(8)12(9)20-6-2-4-13(15,16)17/h1,3,5,7,20H,2,4,6,18H2
InChIKeyWSYMMCYTMRJJOF-UHFFFAOYSA-N
XLogP3.71
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.71
H-Bond Donors ≤ 52
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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Related Compounds

7-fluoro-8-N-(3-methylsulfanylpropyl)quinoline-5,8-diamine
CID 83164465
8-N-[4-(dimethylamino)butyl]-7-fluoroquinoline-5,8-diamine
CID 83164454
8-N-[3-(diethylamino)propyl]-7-fluoroquinoline-5,8-diamine
CID 83163867
7-fluoro-8-N-(3-methylbutyl)quinoline-5,8-diamine
CID 83174141
7-fluoro-8-N-[2-(2-methoxyethoxy)ethyl]quinoline-5,8-diamine
CID 83164452
7-fluoro-8-N-(3-methylpentan-3-yl)quinoline-5,8-diamine
CID 106327998
ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate
CID 83164635
3-[(5-amino-7-fluoroquinolin-8-yl)amino]-2,3-dimethylbutan-2-ol
CID 106183325
2-[(5-amino-7-fluoroquinolin-8-yl)amino]-2-methylbutan-1-ol
CID 83165509
3-[[(5-amino-7-fluoroquinolin-8-yl)amino]methyl]cyclobutan-1-ol
CID 83164807
7-fluoro-8-N-[(1-methylcyclopentyl)methyl]quinoline-5,8-diamine
CID 83165841
7-fluoro-8-N-(oxan-4-ylmethyl)quinoline-5,8-diamine
CID 83165675

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine?
The IUPAC name of 7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine (CID 83166181) is 7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine.
What is the SMILES notation for 7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine?
The canonical SMILES for 7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine is Nc1cc(F)c(NCCCC(F)(F)F)c2ncccc12.
What is the InChIKey of 7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine?
The InChIKey is WSYMMCYTMRJJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3/c14-9-7-10(18)8-3-1-5-19-11(8)12(9)20-6-2-4-13(15,16)17/h1,3,5,7,20H,2,4,6,18H2.
What are the key properties of 7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine?
7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine has a molecular weight of 287.26 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-N-(4,4,4-trifluorobutyl)quinoline-5,8-diamine is sourced from PubChem (CID 83166181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).