6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline

C18H17FN2O2 — CID 10805052

IUPAC6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3cc(F)cc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C18H17FN2O2/c1-11-10-18(2,3)20-17-5-4-12(8-16(11)17)13-6-14(19)9-15(7-13)21(22)23/h4-10,20H,1-3H3
InChIKeyFWUZRFHZKYRBHJ-UHFFFAOYSA-N
MW312.34 g/mol
LogP5.01
Rot. Bonds2

About 6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline

6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline (PubChem CID 10805052) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

Compound Name6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline
PubChem CID10805052
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(-c3cc(F)cc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C18H17FN2O2/c1-11-10-18(2,3)20-17-5-4-12(8-16(11)17)13-6-14(19)9-15(7-13)21(22)23/h4-10,20H,1-3H3
InChIKeyFWUZRFHZKYRBHJ-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'}

Analyze 6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline?
The IUPAC name of 6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline (CID 10805052) is 6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline.
What is the SMILES notation for 6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline?
The canonical SMILES for 6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline is CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc([N+](=O)[O-])c3)cc21.
What is the InChIKey of 6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline?
The InChIKey is FWUZRFHZKYRBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-11-10-18(2,3)20-17-5-4-12(8-16(11)17)13-6-14(19)9-15(7-13)21(22)23/h4-10,20H,1-3H3.
What are the key properties of 6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline?
6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-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 6-(3-fluoro-5-nitrophenyl)-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 10805052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).