6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine

C21H14F3N3O — CID 169108194

IUPAC6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine
SMILESNc1nccc2cc(-c3cccnc3Oc3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)15-4-6-16(7-5-15)28-20-18(2-1-10-27-20)13-3-8-17-14(12-13)9-11-26-19(17)25/h1-12H,(H2,25,26)
InChIKeyIXXBYKIBZWIPNW-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.69
Rot. Bonds3

About 6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine

6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine (PubChem CID 169108194) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine
PubChem CID169108194
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine
SMILESNc1nccc2cc(-c3cccnc3Oc3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)15-4-6-16(7-5-15)28-20-18(2-1-10-27-20)13-3-8-17-14(12-13)9-11-26-19(17)25/h1-12H,(H2,25,26)
InChIKeyIXXBYKIBZWIPNW-UHFFFAOYSA-N
XLogP5.69
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine?
The IUPAC name of 6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine (CID 169108194) is 6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine.
What is the SMILES notation for 6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine?
The canonical SMILES for 6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine is Nc1nccc2cc(-c3cccnc3Oc3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of 6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine?
The InChIKey is IXXBYKIBZWIPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c22-21(23,24)15-4-6-16(7-5-15)28-20-18(2-1-10-27-20)13-3-8-17-14(12-13)9-11-26-19(17)25/h1-12H,(H2,25,26).
What are the key properties of 6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine?
6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine has a molecular weight of 381.36 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-1-amine is sourced from PubChem (CID 169108194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).