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

C21H10Cl3F6N5O4 — CID 159106004

IUPAC2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline
SMILESCNc1c([N+](=O)[O-])c(Cl)nc2cc(C(F)(F)F)ccc12.O=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C11H7ClF3N3O2.C10H3Cl2F3N2O2/c1-16-8-6-3-2-5(11(13,14)15)4-7(6)17-10(12)9(8)18(19)20;11-7-5-2-1-4(10(13,14)15)3-6(5)16-9(12)8(7)17(18)19/h2-4H,1H3,(H,16,17);1-3H
InChIKeyKDWXDVBRLILWEM-UHFFFAOYSA-N
MW616.69 g/mol
LogP8.33
Rot. Bonds3

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

2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline (PubChem CID 159106004) has the molecular formula C21H10Cl3F6N5O4 and a molecular weight of 616.69 g/mol. Its IUPAC name is 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline
PubChem CID159106004
Molecular FormulaC21H10Cl3F6N5O4
Molecular Weight616.69 g/mol
Exact Mass614.97
IUPAC Name2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline
SMILESCNc1c([N+](=O)[O-])c(Cl)nc2cc(C(F)(F)F)ccc12.O=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C11H7ClF3N3O2.C10H3Cl2F3N2O2/c1-16-8-6-3-2-5(11(13,14)15)4-7(6)17-10(12)9(8)18(19)20;11-7-5-2-1-4(10(13,14)15)3-6(5)16-9(12)8(7)17(18)19/h2-4H,1H3,(H,16,17);1-3H
InChIKeyKDWXDVBRLILWEM-UHFFFAOYSA-N
XLogP8.33
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 58.33
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline?
The IUPAC name of 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline (CID 159106004) is 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline?
The canonical SMILES for 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline is CNc1c([N+](=O)[O-])c(Cl)nc2cc(C(F)(F)F)ccc12.O=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1Cl.
What is the InChIKey of 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline?
The InChIKey is KDWXDVBRLILWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O2.C10H3Cl2F3N2O2/c1-16-8-6-3-2-5(11(13,14)15)4-7(6)17-10(12)9(8)18(19)20;11-7-5-2-1-4(10(13,14)15)3-6(5)16-9(12)8(7)17(18)19/h2-4H,1H3,(H,16,17);1-3H.
What are the key properties of 2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline?
2-chloro-N-methyl-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline has a molecular weight of 616.69 g/mol, XLogP of 8.33, 3 rotatable bonds, 1 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;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 159106004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).