N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide

C21H18ClF3N2O3 — CID 68759723

IUPACN-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc2cc(Oc3ccc(OCC(F)(F)F)cc3Cl)ccc2n1
InChIInChI=1S/C21H18ClF3N2O3/c1-12(26-13(2)28)18-6-3-14-9-16(4-7-19(14)27-18)30-20-8-5-15(10-17(20)22)29-11-21(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyRBJDTSHBLKNEHH-UHFFFAOYSA-N
MW438.83 g/mol
LogP5.82
Rot. Bonds6

About N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide

N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide (PubChem CID 68759723) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide
PubChem CID68759723
Molecular FormulaC21H18ClF3N2O3
Molecular Weight438.83 g/mol
Exact Mass438.10
IUPAC NameN-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc2cc(Oc3ccc(OCC(F)(F)F)cc3Cl)ccc2n1
InChIInChI=1S/C21H18ClF3N2O3/c1-12(26-13(2)28)18-6-3-14-9-16(4-7-19(14)27-18)30-20-8-5-15(10-17(20)22)29-11-21(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,28)
InChIKeyRBJDTSHBLKNEHH-UHFFFAOYSA-N
XLogP5.82
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.83
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide?
The IUPAC name of N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide (CID 68759723) is N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide is CC(=O)NC(C)c1ccc2cc(Oc3ccc(OCC(F)(F)F)cc3Cl)ccc2n1.
What is the InChIKey of N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide?
The InChIKey is RBJDTSHBLKNEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c1-12(26-13(2)28)18-6-3-14-9-16(4-7-19(14)27-18)30-20-8-5-15(10-17(20)22)29-11-21(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,28).
What are the key properties of N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide?
N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide has a molecular weight of 438.83 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[2-chloro-4-(2,2,2-trifluoroethoxy)phenoxy]quinolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 68759723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).