3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline

C16H10ClF3N2O — CID 68660340

IUPAC3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline
SMILESNc1ccc(Oc2ccnc3c(C(F)(F)F)cccc23)c(Cl)c1
InChIInChI=1S/C16H10ClF3N2O/c17-12-8-9(21)4-5-14(12)23-13-6-7-22-15-10(13)2-1-3-11(15)16(18,19)20/h1-8H,21H2
InChIKeyTXSIJGGEFRXUML-UHFFFAOYSA-N
MW338.72 g/mol
LogP5.28
Rot. Bonds2

About 3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline

3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline (PubChem CID 68660340) has the molecular formula C16H10ClF3N2O and a molecular weight of 338.72 g/mol. Its IUPAC name is 3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline.

Molecular Properties

Compound Name3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline
PubChem CID68660340
Molecular FormulaC16H10ClF3N2O
Molecular Weight338.72 g/mol
Exact Mass338.04
IUPAC Name3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline
SMILESNc1ccc(Oc2ccnc3c(C(F)(F)F)cccc23)c(Cl)c1
InChIInChI=1S/C16H10ClF3N2O/c17-12-8-9(21)4-5-14(12)23-13-6-7-22-15-10(13)2-1-3-11(15)16(18,19)20/h1-8H,21H2
InChIKeyTXSIJGGEFRXUML-UHFFFAOYSA-N
XLogP5.28
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.72
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline?
The IUPAC name of 3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline (CID 68660340) is 3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline.
What is the SMILES notation for 3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline?
The canonical SMILES for 3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline is Nc1ccc(Oc2ccnc3c(C(F)(F)F)cccc23)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline?
The InChIKey is TXSIJGGEFRXUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O/c17-12-8-9(21)4-5-14(12)23-13-6-7-22-15-10(13)2-1-3-11(15)16(18,19)20/h1-8H,21H2.
What are the key properties of 3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline?
3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline has a molecular weight of 338.72 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[8-(trifluoromethyl)quinolin-4-yl]oxyaniline is sourced from PubChem (CID 68660340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).