5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid

C19H13F7N2O3 — CID 53338810

IUPAC5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1ccc(CNc2ccc(C(F)(F)F)cc2F)c2cccnc12
InChIInChI=1S/C17H12F4N2O.C2HF3O2/c18-13-8-11(17(19,20)21)4-5-14(13)23-9-10-3-6-15(24)16-12(10)2-1-7-22-16;3-2(4,5)1(6)7/h1-8,23-24H,9H2;(H,6,7)
InChIKeyYNSFNRCGOOIREC-UHFFFAOYSA-N
MW450.31 g/mol
LogP5.34
Rot. Bonds3

About 5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid

5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid (PubChem CID 53338810) has the molecular formula C19H13F7N2O3 and a molecular weight of 450.31 g/mol. Its IUPAC name is 5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid
PubChem CID53338810
Molecular FormulaC19H13F7N2O3
Molecular Weight450.31 g/mol
Exact Mass450.08
IUPAC Name5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1ccc(CNc2ccc(C(F)(F)F)cc2F)c2cccnc12
InChIInChI=1S/C17H12F4N2O.C2HF3O2/c18-13-8-11(17(19,20)21)4-5-14(13)23-9-10-3-6-15(24)16-12(10)2-1-7-22-16;3-2(4,5)1(6)7/h1-8,23-24H,9H2;(H,6,7)
InChIKeyYNSFNRCGOOIREC-UHFFFAOYSA-N
XLogP5.34
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.31
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid (CID 53338810) is 5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.Oc1ccc(CNc2ccc(C(F)(F)F)cc2F)c2cccnc12.
What is the InChIKey of 5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid?
The InChIKey is YNSFNRCGOOIREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O.C2HF3O2/c18-13-8-11(17(19,20)21)4-5-14(13)23-9-10-3-6-15(24)16-12(10)2-1-7-22-16;3-2(4,5)1(6)7/h1-8,23-24H,9H2;(H,6,7).
What are the key properties of 5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid?
5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid has a molecular weight of 450.31 g/mol, XLogP of 5.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53338810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).