2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

C13H16F3N — CID 123148647

IUPAC2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESCC(C)N1CCc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C13H16F3N/c1-9(2)17-7-6-10-4-3-5-12(11(10)8-17)13(14,15)16/h3-5,9H,6-8H2,1-2H3
InChIKeyWPBMBJWJHYYNOM-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.47
Rot. Bonds1

About 2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline

2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 123148647) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID123148647
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESCC(C)N1CCc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C13H16F3N/c1-9(2)17-7-6-10-4-3-5-12(11(10)8-17)13(14,15)16/h3-5,9H,6-8H2,1-2H3
InChIKeyWPBMBJWJHYYNOM-UHFFFAOYSA-N
XLogP3.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (CID 123148647) is 2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is CC(C)N1CCc2cccc(C(F)(F)F)c2C1.
What is the InChIKey of 2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is WPBMBJWJHYYNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-9(2)17-7-6-10-4-3-5-12(11(10)8-17)13(14,15)16/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 243.27 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 123148647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).