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

C27H14Cl3F6N5O5 — CID 161466407

IUPAC2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline
SMILESCOc1ccc(Nc2c([N+](=O)[O-])c(Cl)nc3cc(C(F)(F)F)ccc23)cc1.O=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C17H11ClF3N3O3.C10H3Cl2F3N2O2/c1-27-11-5-3-10(4-6-11)22-14-12-7-2-9(17(19,20)21)8-13(12)23-16(18)15(14)24(25)26;11-7-5-2-1-4(10(13,14)15)3-6(5)16-9(12)8(7)17(18)19/h2-8H,1H3,(H,22,23);1-3H
InChIKeyWCMOUIFXVRIBHF-UHFFFAOYSA-N
MW708.79 g/mol
LogP10.04
Rot. Bonds5

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

2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline (PubChem CID 161466407) has the molecular formula C27H14Cl3F6N5O5 and a molecular weight of 708.79 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline
PubChem CID161466407
Molecular FormulaC27H14Cl3F6N5O5
Molecular Weight708.79 g/mol
Exact Mass707.00
IUPAC Name2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline
SMILESCOc1ccc(Nc2c([N+](=O)[O-])c(Cl)nc3cc(C(F)(F)F)ccc23)cc1.O=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1Cl
InChIInChI=1S/C17H11ClF3N3O3.C10H3Cl2F3N2O2/c1-27-11-5-3-10(4-6-11)22-14-12-7-2-9(17(19,20)21)8-13(12)23-16(18)15(14)24(25)26;11-7-5-2-1-4(10(13,14)15)3-6(5)16-9(12)8(7)17(18)19/h2-8H,1H3,(H,22,23);1-3H
InChIKeyWCMOUIFXVRIBHF-UHFFFAOYSA-N
XLogP10.04
TPSA133.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.79
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline?
The IUPAC name of 2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline (CID 161466407) is 2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline?
The canonical SMILES for 2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline is COc1ccc(Nc2c([N+](=O)[O-])c(Cl)nc3cc(C(F)(F)F)ccc23)cc1.O=[N+]([O-])c1c(Cl)nc2cc(C(F)(F)F)ccc2c1Cl.
What is the InChIKey of 2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline?
The InChIKey is WCMOUIFXVRIBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O3.C10H3Cl2F3N2O2/c1-27-11-5-3-10(4-6-11)22-14-12-7-2-9(17(19,20)21)8-13(12)23-16(18)15(14)24(25)26;11-7-5-2-1-4(10(13,14)15)3-6(5)16-9(12)8(7)17(18)19/h2-8H,1H3,(H,22,23);1-3H.
What are the key properties of 2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline?
2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline has a molecular weight of 708.79 g/mol, XLogP of 10.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methoxyphenyl)-3-nitro-7-(trifluoromethyl)quinolin-4-amine;2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 161466407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).