8-propan-2-yl-3-(trifluoromethyl)isoquinoline

C13H12F3N — CID 176986033

IUPAC8-propan-2-yl-3-(trifluoromethyl)isoquinoline
SMILESCC(C)c1cccc2cc(C(F)(F)F)ncc12
InChIInChI=1S/C13H12F3N/c1-8(2)10-5-3-4-9-6-12(13(14,15)16)17-7-11(9)10/h3-8H,1-2H3
InChIKeyHHKUYFOBGSRAFR-UHFFFAOYSA-N
MW239.24 g/mol
LogP4.38
Rot. Bonds1

About 8-propan-2-yl-3-(trifluoromethyl)isoquinoline

8-propan-2-yl-3-(trifluoromethyl)isoquinoline (PubChem CID 176986033) has the molecular formula C13H12F3N and a molecular weight of 239.24 g/mol. Its IUPAC name is 8-propan-2-yl-3-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name8-propan-2-yl-3-(trifluoromethyl)isoquinoline
PubChem CID176986033
Molecular FormulaC13H12F3N
Molecular Weight239.24 g/mol
Exact Mass239.09
IUPAC Name8-propan-2-yl-3-(trifluoromethyl)isoquinoline
SMILESCC(C)c1cccc2cc(C(F)(F)F)ncc12
InChIInChI=1S/C13H12F3N/c1-8(2)10-5-3-4-9-6-12(13(14,15)16)17-7-11(9)10/h3-8H,1-2H3
InChIKeyHHKUYFOBGSRAFR-UHFFFAOYSA-N
XLogP4.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-3-(trifluoromethyl)isoquinoline?
The IUPAC name of 8-propan-2-yl-3-(trifluoromethyl)isoquinoline (CID 176986033) is 8-propan-2-yl-3-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 8-propan-2-yl-3-(trifluoromethyl)isoquinoline?
The canonical SMILES for 8-propan-2-yl-3-(trifluoromethyl)isoquinoline is CC(C)c1cccc2cc(C(F)(F)F)ncc12.
What is the InChIKey of 8-propan-2-yl-3-(trifluoromethyl)isoquinoline?
The InChIKey is HHKUYFOBGSRAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N/c1-8(2)10-5-3-4-9-6-12(13(14,15)16)17-7-11(9)10/h3-8H,1-2H3.
What are the key properties of 8-propan-2-yl-3-(trifluoromethyl)isoquinoline?
8-propan-2-yl-3-(trifluoromethyl)isoquinoline has a molecular weight of 239.24 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-3-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 176986033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).