6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine

C17H13BrFN3O2 — CID 138958118

IUPAC6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
SMILESC[C@@H](Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12)c1ccc(F)cc1
InChIInChI=1S/C17H13BrFN3O2/c1-10(11-2-5-13(19)6-3-11)21-17-14-8-12(18)4-7-15(14)20-9-16(17)22(23)24/h2-10H,1H3,(H,20,21)/t10-/m1/s1
InChIKeyJEWFCVFCPVSSDF-SNVBAGLBSA-N
MW390.21 g/mol
LogP5.22
Rot. Bonds4

About 6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine

6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine (PubChem CID 138958118) has the molecular formula C17H13BrFN3O2 and a molecular weight of 390.21 g/mol. Its IUPAC name is 6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
PubChem CID138958118
Molecular FormulaC17H13BrFN3O2
Molecular Weight390.21 g/mol
Exact Mass389.02
IUPAC Name6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
SMILESC[C@@H](Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12)c1ccc(F)cc1
InChIInChI=1S/C17H13BrFN3O2/c1-10(11-2-5-13(19)6-3-11)21-17-14-8-12(18)4-7-15(14)20-9-16(17)22(23)24/h2-10H,1H3,(H,20,21)/t10-/m1/s1
InChIKeyJEWFCVFCPVSSDF-SNVBAGLBSA-N
XLogP5.22
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.21
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine (CID 138958118) is 6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine is C[C@@H](Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12)c1ccc(F)cc1.
What is the InChIKey of 6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine?
The InChIKey is JEWFCVFCPVSSDF-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13BrFN3O2/c1-10(11-2-5-13(19)6-3-11)21-17-14-8-12(18)4-7-15(14)20-9-16(17)22(23)24/h2-10H,1H3,(H,20,21)/t10-/m1/s1.
What are the key properties of 6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine?
6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine has a molecular weight of 390.21 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 138958118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).