7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

C13H16F3N — CID 176701985

IUPAC7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)c1ccc2c(c1)C(C(F)(F)F)NCC2
InChIInChI=1S/C13H16F3N/c1-8(2)10-4-3-9-5-6-17-12(11(9)7-10)13(14,15)16/h3-4,7-8,12,17H,5-6H2,1-2H3
InChIKeyDUYWTLNSQIKWQT-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.56
Rot. Bonds1

About 7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 176701985) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID176701985
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)c1ccc2c(c1)C(C(F)(F)F)NCC2
InChIInChI=1S/C13H16F3N/c1-8(2)10-4-3-9-5-6-17-12(11(9)7-10)13(14,15)16/h3-4,7-8,12,17H,5-6H2,1-2H3
InChIKeyDUYWTLNSQIKWQT-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline (CID 176701985) is 7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline is CC(C)c1ccc2c(c1)C(C(F)(F)F)NCC2.
What is the InChIKey of 7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is DUYWTLNSQIKWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-8(2)10-4-3-9-5-6-17-12(11(9)7-10)13(14,15)16/h3-4,7-8,12,17H,5-6H2,1-2H3.
What are the key properties of 7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline?
7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 243.27 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 176701985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).