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

C13H17F2N — CID 176703364

IUPAC3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)c1ccc2c(c1)CNC(C(F)F)C2
InChIInChI=1S/C13H17F2N/c1-8(2)9-3-4-10-6-12(13(14)15)16-7-11(10)5-9/h3-5,8,12-13,16H,6-7H2,1-2H3
InChIKeyWIIPGTZZZDWYGU-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.09
Rot. Bonds2

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

3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 176703364) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
PubChem CID176703364
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)c1ccc2c(c1)CNC(C(F)F)C2
InChIInChI=1S/C13H17F2N/c1-8(2)9-3-4-10-6-12(13(14)15)16-7-11(10)5-9/h3-5,8,12-13,16H,6-7H2,1-2H3
InChIKeyWIIPGTZZZDWYGU-UHFFFAOYSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline (CID 176703364) is 3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline is CC(C)c1ccc2c(c1)CNC(C(F)F)C2.
What is the InChIKey of 3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is WIIPGTZZZDWYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c1-8(2)9-3-4-10-6-12(13(14)15)16-7-11(10)5-9/h3-5,8,12-13,16H,6-7H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline?
3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 225.28 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-7-propan-2-yl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 176703364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).