2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine

C22H16Cl2F6N6O2 — CID 161099566

IUPAC2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine
SMILESCNc1c(N)c(Cl)nc2cc(C(F)(F)F)ccc12.CNc1c([N+](=O)[O-])c(Cl)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C11H7ClF3N3O2.C11H9ClF3N3/c1-16-8-6-3-2-5(11(13,14)15)4-7(6)17-10(12)9(8)18(19)20;1-17-9-6-3-2-5(11(13,14)15)4-7(6)18-10(12)8(9)16/h2-4H,1H3,(H,16,17);2-4H,16H2,1H3,(H,17,18)
InChIKeyUIFXZSDNNVZTMP-UHFFFAOYSA-N
MW581.30 g/mol
LogP7.39
Rot. Bonds3

About 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine

2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine (PubChem CID 161099566) has the molecular formula C22H16Cl2F6N6O2 and a molecular weight of 581.30 g/mol. Its IUPAC name is 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine.

Molecular Properties

Compound Name2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine
PubChem CID161099566
Molecular FormulaC22H16Cl2F6N6O2
Molecular Weight581.30 g/mol
Exact Mass580.06
IUPAC Name2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine
SMILESCNc1c(N)c(Cl)nc2cc(C(F)(F)F)ccc12.CNc1c([N+](=O)[O-])c(Cl)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C11H7ClF3N3O2.C11H9ClF3N3/c1-16-8-6-3-2-5(11(13,14)15)4-7(6)17-10(12)9(8)18(19)20;1-17-9-6-3-2-5(11(13,14)15)4-7(6)18-10(12)8(9)16/h2-4H,1H3,(H,16,17);2-4H,16H2,1H3,(H,17,18)
InChIKeyUIFXZSDNNVZTMP-UHFFFAOYSA-N
XLogP7.39
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.30
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine 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

2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline
CID 161466407
2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one
CID 159791105
2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one
CID 117264349
1-(2-chloro-4-nitrophenyl)-4-(methylamino)-3-nitro-7-(trifluoromethyl)-1,8-naphthyridin-2-one
CID 164562775
N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 164983746
3-nitro-6-(trifluoromethyl)quinolin-4-amine
CID 126712327
N-(2,4-dinitrophenyl)-2-methyl-7-(trifluoromethyl)quinolin-4-amine
CID 23477052
N-benzyl-2-chloro-3-nitroquinolin-4-amine
CID 46830485
2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900817
2-chloro-3-[2-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one
CID 117264403
3-(1-aminoethyl)-2-chloro-7-(trifluoromethyl)quinazolin-4-one
CID 117264348
2-chloro-7-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitroquinolin-4-amine;2,4-dichloro-7-methyl-3-nitroquinoline;2-(4-methylpiperazin-1-yl)ethanamine
CID 161015772

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine?
The IUPAC name of 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine (CID 161099566) is 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine.
What is the SMILES notation for 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine?
The canonical SMILES for 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine is CNc1c(N)c(Cl)nc2cc(C(F)(F)F)ccc12.CNc1c([N+](=O)[O-])c(Cl)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine?
The InChIKey is UIFXZSDNNVZTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O2.C11H9ClF3N3/c1-16-8-6-3-2-5(11(13,14)15)4-7(6)17-10(12)9(8)18(19)20;1-17-9-6-3-2-5(11(13,14)15)4-7(6)18-10(12)8(9)16/h2-4H,1H3,(H,16,17);2-4H,16H2,1H3,(H,17,18).
What are the key properties of 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine?
2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine has a molecular weight of 581.30 g/mol, XLogP of 7.39, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2-chloro-4-N-methyl-7-(trifluoromethyl)quinoline-3,4-diamine is sourced from PubChem (CID 161099566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).