4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline

C17H9F4N3O5 — CID 12798300

IUPAC4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline
SMILESCc1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c2cc(F)ccc2n1
InChIInChI=1S/C17H9F4N3O5/c1-8-4-15(11-7-10(18)2-3-12(11)22-8)29-16-13(23(25)26)5-9(17(19,20)21)6-14(16)24(27)28/h2-7H,1H3
InChIKeySYRWHJYEFZYNNA-UHFFFAOYSA-N
MW411.27 g/mol
LogP5.31
Rot. Bonds4

About 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline

4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline (PubChem CID 12798300) has the molecular formula C17H9F4N3O5 and a molecular weight of 411.27 g/mol. Its IUPAC name is 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline.

Molecular Properties

Compound Name4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline
PubChem CID12798300
Molecular FormulaC17H9F4N3O5
Molecular Weight411.27 g/mol
Exact Mass411.05
IUPAC Name4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline
SMILESCc1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c2cc(F)ccc2n1
InChIInChI=1S/C17H9F4N3O5/c1-8-4-15(11-7-10(18)2-3-12(11)22-8)29-16-13(23(25)26)5-9(17(19,20)21)6-14(16)24(27)28/h2-7H,1H3
InChIKeySYRWHJYEFZYNNA-UHFFFAOYSA-N
XLogP5.31
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.27
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569
2-[2-tert-butyl-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenoxy]-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141168910
5-[2-[3-amino-4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-yl]-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]aniline
CID 141184300
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 2779971
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
6-fluoro-N-(2-methoxy-5-nitrophenyl)-2-methylquinoline-4-carboxamide
CID 108789696
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
N-(2,4-dinitrophenyl)-2-methyl-7-(trifluoromethyl)quinolin-4-amine
CID 23477052
ethane;6-fluoro-2,4-dimethylquinoline
CID 142222878
6-fluoro-N-(2-hydroxy-5-nitrophenyl)-2-methylquinoline-4-carboxamide
CID 108789694
6-fluoro-4-isocyanato-2-methylquinoline
CID 83916184

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline?
The IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline (CID 12798300) is 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline.
What is the SMILES notation for 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline?
The canonical SMILES for 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline is Cc1cc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c2cc(F)ccc2n1.
What is the InChIKey of 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline?
The InChIKey is SYRWHJYEFZYNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4N3O5/c1-8-4-15(11-7-10(18)2-3-12(11)22-8)29-16-13(23(25)26)5-9(17(19,20)21)6-14(16)24(27)28/h2-7H,1H3.
What are the key properties of 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline?
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline has a molecular weight of 411.27 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-6-fluoro-2-methylquinoline is sourced from PubChem (CID 12798300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).