3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine

C16H11F3N2 — CID 71193142

IUPAC3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESNc1nc(-c2ccccc2C(F)(F)F)cc2ccccc12
InChIInChI=1S/C16H11F3N2/c17-16(18,19)13-8-4-3-7-12(13)14-9-10-5-1-2-6-11(10)15(20)21-14/h1-9H,(H2,20,21)
InChIKeyJCRYYUVKZXHJQM-UHFFFAOYSA-N
MW288.27 g/mol
LogP4.50
Rot. Bonds1

About 3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine

3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine (PubChem CID 71193142) has the molecular formula C16H11F3N2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine
PubChem CID71193142
Molecular FormulaC16H11F3N2
Molecular Weight288.27 g/mol
Exact Mass288.09
IUPAC Name3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESNc1nc(-c2ccccc2C(F)(F)F)cc2ccccc12
InChIInChI=1S/C16H11F3N2/c17-16(18,19)13-8-4-3-7-12(13)14-9-10-5-1-2-6-11(10)15(20)21-14/h1-9H,(H2,20,21)
InChIKeyJCRYYUVKZXHJQM-UHFFFAOYSA-N
XLogP4.50
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The IUPAC name of 3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine (CID 71193142) is 3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The canonical SMILES for 3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine is Nc1nc(-c2ccccc2C(F)(F)F)cc2ccccc12.
What is the InChIKey of 3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The InChIKey is JCRYYUVKZXHJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2/c17-16(18,19)13-8-4-3-7-12(13)14-9-10-5-1-2-6-11(10)15(20)21-14/h1-9H,(H2,20,21).
What are the key properties of 3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine?
3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine has a molecular weight of 288.27 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 71193142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).