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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Related Compounds

[4-[[3-(1-chloroisoquinolin-6-yl)-5-[7-[5-[7-[2-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]isoquinolin-2-ium-2-yl]-2-pyridinyl]oxy]phenyl]-pentafluoro-λ6-sulfane
CID 169108059
iodocopper;3-[4-[2-methyl-4-(trifluoromethyl)phenoxy]phenyl]pyridin-2-amine
CID 161188768
3-(2-methylpyrazol-3-yl)-2-[4-(trifluoromethyl)phenoxy]pyridine
CID 135235807
2-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 175967809
7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]-3H-quinazolin-4-one
CID 169108229
7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]-1H-quinolin-4-one
CID 169108089
3-[2-[4-(1,1-difluoroethyl)phenoxy]-3-pyridinyl]-4-methoxy-5-methylpyridine
CID 135246966
6-ethoxyisoquinolin-1-amine
CID 82062973
2-N-[4-[(3-pyridin-4-yl-2-pyridinyl)oxy]phenyl]pyridine-2,4-diamine
CID 70875223
2-(4-ethenylsulfanylphenyl)-3-[4-(trifluoromethyl)phenoxy]pyrazine
CID 169108695
4-[4-(trifluoromethyl)phenoxy]quinolin-8-amine
CID 71678550
6-pyrazin-2-ylisoquinolin-1-amine
CID 123236793

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).