8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline

C18H17FN2O2 — CID 23433644

IUPAC8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline
SMILESCC1=CC(C)(C)Nc2c(F)cc(-c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C18H17FN2O2/c1-11-10-18(2,3)20-17-15(11)8-13(9-16(17)19)12-5-4-6-14(7-12)21(22)23/h4-10,20H,1-3H3
InChIKeyIUAGOAGQKFUZKX-UHFFFAOYSA-N
MW312.34 g/mol
LogP5.01
Rot. Bonds2

About 8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline

8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline (PubChem CID 23433644) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline.

Molecular Properties

Compound Name8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline
PubChem CID23433644
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline
SMILESCC1=CC(C)(C)Nc2c(F)cc(-c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C18H17FN2O2/c1-11-10-18(2,3)20-17-15(11)8-13(9-16(17)19)12-5-4-6-14(7-12)21(22)23/h4-10,20H,1-3H3
InChIKeyIUAGOAGQKFUZKX-UHFFFAOYSA-N
XLogP5.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
4-fluoro-2-methyl-1-(3-nitrophenyl)benzene
CID 57155248
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2,6-difluoro-3-(3-nitrophenyl)aniline
CID 165455760
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
4,6,6-trimethyl-2-methylsulfanyl-3-(3-nitrophenyl)-1H-pyrimidin-3-ium
CID 21233966
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-methyl-3-nitrobenzene
CID 7422
1-fluoro-2-[(4-fluorophenyl)methyl]-5-methoxy-4-(3-nitrophenyl)benzene
CID 68790258
2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium
CID 134912639

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline?
The IUPAC name of 8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline (CID 23433644) is 8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline.
What is the SMILES notation for 8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline?
The canonical SMILES for 8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline is CC1=CC(C)(C)Nc2c(F)cc(-c3cccc([N+](=O)[O-])c3)cc21.
What is the InChIKey of 8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline?
The InChIKey is IUAGOAGQKFUZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-11-10-18(2,3)20-17-15(11)8-13(9-16(17)19)12-5-4-6-14(7-12)21(22)23/h4-10,20H,1-3H3.
What are the key properties of 8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline?
8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline has a molecular weight of 312.34 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2,2,4-trimethyl-6-(3-nitrophenyl)-1H-quinoline is sourced from PubChem (CID 23433644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).