5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline

C12H8BrF3N2O3 — CID 116525103

IUPAC5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline
SMILESO=[N+]([O-])c1ccc(OCC(Br)C(F)(F)F)c2cccnc12
InChIInChI=1S/C12H8BrF3N2O3/c13-10(12(14,15)16)6-21-9-4-3-8(18(19)20)11-7(9)2-1-5-17-11/h1-5,10H,6H2
InChIKeyPMILPLGTXOZPJB-UHFFFAOYSA-N
MW365.11 g/mol
LogP3.85
Rot. Bonds4

About 5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline

5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline (PubChem CID 116525103) has the molecular formula C12H8BrF3N2O3 and a molecular weight of 365.11 g/mol. Its IUPAC name is 5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline.

Molecular Properties

Compound Name5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline
PubChem CID116525103
Molecular FormulaC12H8BrF3N2O3
Molecular Weight365.11 g/mol
Exact Mass363.97
IUPAC Name5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline
SMILESO=[N+]([O-])c1ccc(OCC(Br)C(F)(F)F)c2cccnc12
InChIInChI=1S/C12H8BrF3N2O3/c13-10(12(14,15)16)6-21-9-4-3-8(18(19)20)11-7(9)2-1-5-17-11/h1-5,10H,6H2
InChIKeyPMILPLGTXOZPJB-UHFFFAOYSA-N
XLogP3.85
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.11
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(8-nitroquinolin-5-yl)oxypropane-1,2-diol
CID 116525665
trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide
CID 116525706
1-(ethylamino)-3-(8-nitroquinolin-5-yl)oxypropan-2-ol
CID 116525049
2,2-dimethyl-3-(8-nitroquinolin-5-yl)oxypropanoic acid
CID 116524918
8-nitro-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 164876680
(8-nitroquinolin-5-yl) carbonochloridate
CID 116525781
5-(8-nitroquinolin-5-yl)oxypyrazin-2-amine
CID 116525775
3-(8-nitroquinolin-5-yl)oxypropanehydrazide
CID 116525701
4-(8-nitroquinolin-5-yl)oxyaniline
CID 8002854
2-(8-nitroquinolin-5-yl)oxyaniline
CID 61027570
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
(1S)-2-(5-nitroquinolin-8-yl)oxy-1-phenylethanol
CID 97243367

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline?
The IUPAC name of 5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline (CID 116525103) is 5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline.
What is the SMILES notation for 5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline?
The canonical SMILES for 5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline is O=[N+]([O-])c1ccc(OCC(Br)C(F)(F)F)c2cccnc12.
What is the InChIKey of 5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline?
The InChIKey is PMILPLGTXOZPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O3/c13-10(12(14,15)16)6-21-9-4-3-8(18(19)20)11-7(9)2-1-5-17-11/h1-5,10H,6H2.
What are the key properties of 5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline?
5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline has a molecular weight of 365.11 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3,3,3-trifluoropropoxy)-8-nitroquinoline is sourced from PubChem (CID 116525103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).