3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine

C13H10F3N3O2 — CID 106214705

IUPAC3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccccc2c1NC1(C(F)(F)F)CC1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)12(5-6-12)18-11-8-3-1-2-4-9(8)17-7-10(11)19(20)21/h1-4,7H,5-6H2,(H,17,18)
InChIKeyZFGSOYVPMYGWCA-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.65
Rot. Bonds3

About 3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine

3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine (PubChem CID 106214705) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine.

Molecular Properties

Compound Name3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine
PubChem CID106214705
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccccc2c1NC1(C(F)(F)F)CC1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)12(5-6-12)18-11-8-3-1-2-4-9(8)17-7-10(11)19(20)21/h1-4,7H,5-6H2,(H,17,18)
InChIKeyZFGSOYVPMYGWCA-UHFFFAOYSA-N
XLogP3.65
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.65
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

N-(3-nitroquinolin-4-yl)methanesulfinamide
CID 164871225
3-nitro-4-(trifluoromethoxy)quinoline
CID 19034873
N-(3-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 106329770
1-N-(3-nitroquinolin-4-yl)cyclobutane-1,3-diamine
CID 103964750
N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
CID 113465098
2-methyl-2-N-(3-nitroquinolin-4-yl)propane-1,2-diamine
CID 68820625
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572
3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
CID 103964141
N-(1-methylpyrrolidin-3-yl)-3-nitroquinolin-4-amine
CID 103964018
2-[(3-nitroquinolin-4-yl)amino]propan-1-ol
CID 14700381
1-(3-nitroquinolin-4-yl)pyrrolidine-3,4-diol
CID 106673427
N-cyclohex-3-en-1-yl-3-nitroquinolin-4-amine
CID 103964104

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine?
The IUPAC name of 3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine (CID 106214705) is 3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine.
What is the SMILES notation for 3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine?
The canonical SMILES for 3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine is O=[N+]([O-])c1cnc2ccccc2c1NC1(C(F)(F)F)CC1.
What is the InChIKey of 3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine?
The InChIKey is ZFGSOYVPMYGWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)12(5-6-12)18-11-8-3-1-2-4-9(8)17-7-10(11)19(20)21/h1-4,7H,5-6H2,(H,17,18).
What are the key properties of 3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine?
3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine has a molecular weight of 297.24 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-(trifluoromethyl)cyclopropyl]quinolin-4-amine is sourced from PubChem (CID 106214705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).