N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid

C16H11F6N3O3 — CID 166386905

IUPACN-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1cccc2c(NCc3ccon3)ccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H10F3N3O.C2HF3O2/c15-14(16,17)11-3-1-2-10-12(4-6-18-13(10)11)19-8-9-5-7-21-20-9;3-2(4,5)1(6)7/h1-7H,8H2,(H,18,19);(H,6,7)
InChIKeyIYXMJABWCLDABU-UHFFFAOYSA-N
MW407.27 g/mol
LogP4.49
Rot. Bonds3

About N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid

N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 166386905) has the molecular formula C16H11F6N3O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID166386905
Molecular FormulaC16H11F6N3O3
Molecular Weight407.27 g/mol
Exact Mass407.07
IUPAC NameN-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1cccc2c(NCc3ccon3)ccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H10F3N3O.C2HF3O2/c15-14(16,17)11-3-1-2-10-12(4-6-18-13(10)11)19-8-9-5-7-21-20-9;3-2(4,5)1(6)7/h1-7H,8H2,(H,18,19);(H,6,7)
InChIKeyIYXMJABWCLDABU-UHFFFAOYSA-N
XLogP4.49
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid (CID 166386905) is N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid is FC(F)(F)c1cccc2c(NCc3ccon3)ccnc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IYXMJABWCLDABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O.C2HF3O2/c15-14(16,17)11-3-1-2-10-12(4-6-18-13(10)11)19-8-9-5-7-21-20-9;3-2(4,5)1(6)7/h1-7H,8H2,(H,18,19);(H,6,7).
What are the key properties of N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid?
N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 407.27 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)quinolin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166386905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).