3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline

C17H9F6N — CID 138972935

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1cc(-c2cc3ccccc3cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6N/c18-16(19,20)13-5-12(6-14(8-13)17(21,22)23)15-7-10-3-1-2-4-11(10)9-24-15/h1-9H
InChIKeyFVUPGUYZFJFPJS-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.94
Rot. Bonds1

About 3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline

3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline (PubChem CID 138972935) has the molecular formula C17H9F6N and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline
PubChem CID138972935
Molecular FormulaC17H9F6N
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline
SMILESFC(F)(F)c1cc(-c2cc3ccccc3cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F6N/c18-16(19,20)13-5-12(6-14(8-13)17(21,22)23)15-7-10-3-1-2-4-11(10)9-24-15/h1-9H
InChIKeyFVUPGUYZFJFPJS-UHFFFAOYSA-N
XLogP5.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-azulen-2-ylisoquinoline
CID 139326489
2-[4-(trifluoromethyl)phenyl]benzo[f]isoquinoline
CID 59470271
3-[3-(2-phenylpropan-2-yl)phenyl]isoquinoline
CID 162707825
3-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]quinoline
CID 171056228
4-isoquinolin-3-ylphenol;tetrahydrochloride
CID 140752997
2-[3,5-bis(trifluoromethyl)phenyl]-7-(4-naphthalen-2-ylphenyl)naphthalene
CID 169294050
3-[2,6-bis(trifluoromethyl)-3-pyridinyl]isoquinoline
CID 141484009
2-naphthalen-2-yl-5-[6-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]pyridine
CID 169293608
2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline
CID 23400643
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
CID 140786223
4-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrimidine
CID 143532720

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline (CID 138972935) is 3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline is FC(F)(F)c1cc(-c2cc3ccccc3cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline?
The InChIKey is FVUPGUYZFJFPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6N/c18-16(19,20)13-5-12(6-14(8-13)17(21,22)23)15-7-10-3-1-2-4-11(10)9-24-15/h1-9H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline?
3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline has a molecular weight of 341.25 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]isoquinoline is sourced from PubChem (CID 138972935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).