2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

C13H14F3N — CID 46933099

IUPAC2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESC=CCN1CCc2ccccc2C1C(F)(F)F
InChIInChI=1S/C13H14F3N/c1-2-8-17-9-7-10-5-3-4-6-11(10)12(17)13(14,15)16/h2-6,12H,1,7-9H2
InChIKeyXXTKLWQRKSJJRK-UHFFFAOYSA-N
MW241.26 g/mol
LogP3.33
Rot. Bonds2

About 2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 46933099) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID46933099
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESC=CCN1CCc2ccccc2C1C(F)(F)F
InChIInChI=1S/C13H14F3N/c1-2-8-17-9-7-10-5-3-4-6-11(10)12(17)13(14,15)16/h2-6,12H,1,7-9H2
InChIKeyXXTKLWQRKSJJRK-UHFFFAOYSA-N
XLogP3.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (CID 46933099) is 2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is C=CCN1CCc2ccccc2C1C(F)(F)F.
What is the InChIKey of 2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is XXTKLWQRKSJJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N/c1-2-8-17-9-7-10-5-3-4-6-11(10)12(17)13(14,15)16/h2-6,12H,1,7-9H2.
What are the key properties of 2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 241.26 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-1-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 46933099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).