5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine

C13H12F3N3O2 — CID 104854563

IUPAC5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine
SMILESCC(CC(F)(F)F)Nc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N3O2/c1-8(7-13(14,15)16)18-11-5-4-10-9(3-2-6-17-10)12(11)19(20)21/h2-6,8,18H,7H2,1H3
InChIKeyBSUNBKNGYRGEJU-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.90
Rot. Bonds4

About 5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine

5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine (PubChem CID 104854563) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine.

Molecular Properties

Compound Name5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine
PubChem CID104854563
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine
SMILESCC(CC(F)(F)F)Nc1ccc2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N3O2/c1-8(7-13(14,15)16)18-11-5-4-10-9(3-2-6-17-10)12(11)19(20)21/h2-6,8,18H,7H2,1H3
InChIKeyBSUNBKNGYRGEJU-UHFFFAOYSA-N
XLogP3.90
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.90
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'}

Analyze 5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-N-methyl-2-N-(5-nitroquinolin-6-yl)-1-N-phenylpropane-1,2-diamine
CID 97019806
ethyl 2-[(5-nitroquinolin-6-yl)amino]propanoate
CID 61499171
2,3-dimethyl-2-N-(5-nitroquinolin-6-yl)butane-1,2-diamine
CID 115310824
N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine
CID 115622183
5-nitro-N-(2-propan-2-yloxyethyl)quinolin-6-amine
CID 104577066
N-(2-methoxy-2-methylpropyl)-5-nitroquinolin-6-amine
CID 115658506
N-(2-ethoxypropyl)-5-nitroquinolin-6-amine
CID 115658194
2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol
CID 62519561
2-[(5-nitroquinolin-6-yl)amino]ethanol
CID 43809978
5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)quinolin-6-amine
CID 79360124
5,6-dinitroquinoline
CID 119087514
N'-(5-nitroquinolin-6-yl)-N-phenylpropane-1,3-diamine
CID 86938939

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine?
The IUPAC name of 5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine (CID 104854563) is 5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine.
What is the SMILES notation for 5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine?
The canonical SMILES for 5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine is CC(CC(F)(F)F)Nc1ccc2ncccc2c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine?
The InChIKey is BSUNBKNGYRGEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-8(7-13(14,15)16)18-11-5-4-10-9(3-2-6-17-10)12(11)19(20)21/h2-6,8,18H,7H2,1H3.
What are the key properties of 5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine?
5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine has a molecular weight of 299.25 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(4,4,4-trifluorobutan-2-yl)quinolin-6-amine is sourced from PubChem (CID 104854563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).