5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine

C22H22ClF3N4O2 — CID 139543965

IUPAC5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine
SMILESNc1cc(-c2ccc3cccc(Cl)c3n2)c(OC(F)(F)F)c(CCN2CCOCC2)c1N
InChIInChI=1S/C22H22ClF3N4O2/c23-16-3-1-2-13-4-5-18(29-20(13)16)15-12-17(27)19(28)14(21(15)32-22(24,25)26)6-7-30-8-10-31-11-9-30/h1-5,12H,6-11,27-28H2
InChIKeyFXXZBVLYRGPHIQ-UHFFFAOYSA-N
MW466.89 g/mol
LogP4.49
Rot. Bonds5

About 5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine

5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine (PubChem CID 139543965) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is 5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine
PubChem CID139543965
Molecular FormulaC22H22ClF3N4O2
Molecular Weight466.89 g/mol
Exact Mass466.14
IUPAC Name5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine
SMILESNc1cc(-c2ccc3cccc(Cl)c3n2)c(OC(F)(F)F)c(CCN2CCOCC2)c1N
InChIInChI=1S/C22H22ClF3N4O2/c23-16-3-1-2-13-4-5-18(29-20(13)16)15-12-17(27)19(28)14(21(15)32-22(24,25)26)6-7-30-8-10-31-11-9-30/h1-5,12H,6-11,27-28H2
InChIKeyFXXZBVLYRGPHIQ-UHFFFAOYSA-N
XLogP4.49
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine?
The IUPAC name of 5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine (CID 139543965) is 5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine.
What is the SMILES notation for 5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine?
The canonical SMILES for 5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine is Nc1cc(-c2ccc3cccc(Cl)c3n2)c(OC(F)(F)F)c(CCN2CCOCC2)c1N.
What is the InChIKey of 5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine?
The InChIKey is FXXZBVLYRGPHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2/c23-16-3-1-2-13-4-5-18(29-20(13)16)15-12-17(27)19(28)14(21(15)32-22(24,25)26)6-7-30-8-10-31-11-9-30/h1-5,12H,6-11,27-28H2.
What are the key properties of 5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine?
5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine has a molecular weight of 466.89 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-2-yl)-3-(2-morpholin-4-ylethyl)-4-(trifluoromethoxy)benzene-1,2-diamine is sourced from PubChem (CID 139543965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).