1-(trifluoromethyl)isoquinoline

C10H6F3N — CID 12507584

IUPAC1-(trifluoromethyl)isoquinoline
SMILESFC(F)(F)c1nccc2ccccc12
InChIInChI=1S/C10H6F3N/c11-10(12,13)9-8-4-2-1-3-7(8)5-6-14-9/h1-6H
InChIKeyYMIKANRMRRBHTB-UHFFFAOYSA-N
MW197.16 g/mol
LogP3.25
Rot. Bonds

About 1-(trifluoromethyl)isoquinoline

1-(trifluoromethyl)isoquinoline (PubChem CID 12507584) has the molecular formula C10H6F3N and a molecular weight of 197.16 g/mol. Its IUPAC name is 1-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name1-(trifluoromethyl)isoquinoline
PubChem CID12507584
Molecular FormulaC10H6F3N
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name1-(trifluoromethyl)isoquinoline
SMILESFC(F)(F)c1nccc2ccccc12
InChIInChI=1S/C10H6F3N/c11-10(12,13)9-8-4-2-1-3-7(8)5-6-14-9/h1-6H
InChIKeyYMIKANRMRRBHTB-UHFFFAOYSA-N
XLogP3.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)isoquinoline?
The IUPAC name of 1-(trifluoromethyl)isoquinoline (CID 12507584) is 1-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 1-(trifluoromethyl)isoquinoline?
The canonical SMILES for 1-(trifluoromethyl)isoquinoline is FC(F)(F)c1nccc2ccccc12.
What is the InChIKey of 1-(trifluoromethyl)isoquinoline?
The InChIKey is YMIKANRMRRBHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N/c11-10(12,13)9-8-4-2-1-3-7(8)5-6-14-9/h1-6H.
What are the key properties of 1-(trifluoromethyl)isoquinoline?
1-(trifluoromethyl)isoquinoline has a molecular weight of 197.16 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 12507584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).