3-ethynyl-7-(trifluoromethyl)isoquinoline

C12H6F3N — CID 142618820

IUPAC3-ethynyl-7-(trifluoromethyl)isoquinoline
SMILESC#Cc1cc2ccc(C(F)(F)F)cc2cn1
InChIInChI=1S/C12H6F3N/c1-2-11-6-8-3-4-10(12(13,14)15)5-9(8)7-16-11/h1,3-7H
InChIKeyPHRKIUXSFNHXKM-UHFFFAOYSA-N
MW221.18 g/mol
LogP3.23
Rot. Bonds

About 3-ethynyl-7-(trifluoromethyl)isoquinoline

3-ethynyl-7-(trifluoromethyl)isoquinoline (PubChem CID 142618820) has the molecular formula C12H6F3N and a molecular weight of 221.18 g/mol. Its IUPAC name is 3-ethynyl-7-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name3-ethynyl-7-(trifluoromethyl)isoquinoline
PubChem CID142618820
Molecular FormulaC12H6F3N
Molecular Weight221.18 g/mol
Exact Mass221.05
IUPAC Name3-ethynyl-7-(trifluoromethyl)isoquinoline
SMILESC#Cc1cc2ccc(C(F)(F)F)cc2cn1
InChIInChI=1S/C12H6F3N/c1-2-11-6-8-3-4-10(12(13,14)15)5-9(8)7-16-11/h1,3-7H
InChIKeyPHRKIUXSFNHXKM-UHFFFAOYSA-N
XLogP3.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-7-(trifluoromethyl)isoquinoline?
The IUPAC name of 3-ethynyl-7-(trifluoromethyl)isoquinoline (CID 142618820) is 3-ethynyl-7-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 3-ethynyl-7-(trifluoromethyl)isoquinoline?
The canonical SMILES for 3-ethynyl-7-(trifluoromethyl)isoquinoline is C#Cc1cc2ccc(C(F)(F)F)cc2cn1.
What is the InChIKey of 3-ethynyl-7-(trifluoromethyl)isoquinoline?
The InChIKey is PHRKIUXSFNHXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N/c1-2-11-6-8-3-4-10(12(13,14)15)5-9(8)7-16-11/h1,3-7H.
What are the key properties of 3-ethynyl-7-(trifluoromethyl)isoquinoline?
3-ethynyl-7-(trifluoromethyl)isoquinoline has a molecular weight of 221.18 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-7-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 142618820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).