2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid

C12H11F3N2O4 — CID 18959573

IUPAC2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
SMILESO=C(O)Cc1cc2c(c([N+](=O)[O-])c1)NC(C(F)(F)F)CC2
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)9-2-1-7-3-6(5-10(18)19)4-8(17(20)21)11(7)16-9/h3-4,9,16H,1-2,5H2,(H,18,19)
InChIKeyKNWGTELMSRQADQ-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.51
Rot. Bonds3

About 2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid

2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid (PubChem CID 18959573) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is 2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
PubChem CID18959573
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid
SMILESO=C(O)Cc1cc2c(c([N+](=O)[O-])c1)NC(C(F)(F)F)CC2
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)9-2-1-7-3-6(5-10(18)19)4-8(17(20)21)11(7)16-9/h3-4,9,16H,1-2,5H2,(H,18,19)
InChIKeyKNWGTELMSRQADQ-UHFFFAOYSA-N
XLogP2.51
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The IUPAC name of 2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid (CID 18959573) is 2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid is O=C(O)Cc1cc2c(c([N+](=O)[O-])c1)NC(C(F)(F)F)CC2.
What is the InChIKey of 2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
The InChIKey is KNWGTELMSRQADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)9-2-1-7-3-6(5-10(18)19)4-8(17(20)21)11(7)16-9/h3-4,9,16H,1-2,5H2,(H,18,19).
What are the key properties of 2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid?
2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid has a molecular weight of 304.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-nitro-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]acetic acid is sourced from PubChem (CID 18959573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).