6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine

C16H9BrF3N3O2 — CID 118077827

IUPAC6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF3N3O2/c17-10-4-5-13-12(7-10)15(14(8-21-13)23(24)25)22-11-3-1-2-9(6-11)16(18,19)20/h1-8H,(H,21,22)
InChIKeyMCCVLDGAVJPXHL-UHFFFAOYSA-N
MW412.17 g/mol
LogP5.67
Rot. Bonds3

About 6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine

6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine (PubChem CID 118077827) has the molecular formula C16H9BrF3N3O2 and a molecular weight of 412.17 g/mol. Its IUPAC name is 6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
PubChem CID118077827
Molecular FormulaC16H9BrF3N3O2
Molecular Weight412.17 g/mol
Exact Mass410.98
IUPAC Name6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF3N3O2/c17-10-4-5-13-12(7-10)15(14(8-21-13)23(24)25)22-11-3-1-2-9(6-11)16(18,19)20/h1-8H,(H,21,22)
InChIKeyMCCVLDGAVJPXHL-UHFFFAOYSA-N
XLogP5.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 55.67
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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Related Compounds

6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine
CID 118077835
ethyl 3-[(7-bromo-3-nitroquinolin-4-yl)amino]benzoate
CID 67513823
6-bromo-N-(2-chloro-4-fluorophenyl)-3-nitroquinolin-4-amine
CID 66870484
6-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitroquinolin-4-amine
CID 138958118
N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine
CID 59620045
6-bromo-4-(bromomethyl)-3-nitroquinoline
CID 138454031
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
1-N-(6-bromo-3-nitroquinolin-4-yl)cyclopropane-1,2-diamine
CID 43621528
2-[(6-bromo-3-nitroquinolin-4-yl)amino]propanoic acid
CID 43621517
N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664666
3-nitro-6-(trifluoromethyl)quinolin-4-amine
CID 126712327
N-(6-bromoquinolin-4-yl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 154558825

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine?
The IUPAC name of 6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine (CID 118077827) is 6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine.
What is the SMILES notation for 6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine?
The canonical SMILES for 6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine is O=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine?
The InChIKey is MCCVLDGAVJPXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3N3O2/c17-10-4-5-13-12(7-10)15(14(8-21-13)23(24)25)22-11-3-1-2-9(6-11)16(18,19)20/h1-8H,(H,21,22).
What are the key properties of 6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine?
6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine has a molecular weight of 412.17 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine is sourced from PubChem (CID 118077827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).