7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline

C16H13F3N2O2 — CID 155344205

IUPAC7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)N(c1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)12-4-7-13(8-5-12)20-9-1-2-11-3-6-14(21(22)23)10-15(11)20/h3-8,10H,1-2,9H2
InChIKeyHJLBQKROBFMILZ-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.70
Rot. Bonds2

About 7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline

7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline (PubChem CID 155344205) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline
PubChem CID155344205
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)N(c1ccc(C(F)(F)F)cc1)CCC2
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)12-4-7-13(8-5-12)20-9-1-2-11-3-6-14(21(22)23)10-15(11)20/h3-8,10H,1-2,9H2
InChIKeyHJLBQKROBFMILZ-UHFFFAOYSA-N
XLogP4.70
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.70
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline (CID 155344205) is 7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline is O=[N+]([O-])c1ccc2c(c1)N(c1ccc(C(F)(F)F)cc1)CCC2.
What is the InChIKey of 7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline?
The InChIKey is HJLBQKROBFMILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c17-16(18,19)12-4-7-13(8-5-12)20-9-1-2-11-3-6-14(21(22)23)10-15(11)20/h3-8,10H,1-2,9H2.
What are the key properties of 7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline?
7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline has a molecular weight of 322.29 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 155344205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).