1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol

C12H14F3NO — CID 106779751

IUPAC1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILESOc1ccc2c(c1)C(CCC(F)(F)F)NCC2
InChIInChI=1S/C12H14F3NO/c13-12(14,15)5-3-11-10-7-9(17)2-1-8(10)4-6-16-11/h1-2,7,11,16-17H,3-6H2
InChIKeyKBHVNFBVXDSPNW-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.92
Rot. Bonds2

About 1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol

1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol (PubChem CID 106779751) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
PubChem CID106779751
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
SMILESOc1ccc2c(c1)C(CCC(F)(F)F)NCC2
InChIInChI=1S/C12H14F3NO/c13-12(14,15)5-3-11-10-7-9(17)2-1-8(10)4-6-16-11/h1-2,7,11,16-17H,3-6H2
InChIKeyKBHVNFBVXDSPNW-UHFFFAOYSA-N
XLogP2.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 22018521
1-hexyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778410
1-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778106
1-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106779789
6-(4,4,4-trifluorobutyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106780848
1-(2-methylpentyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778678
(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 142828365
5-methoxy-1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline
CID 106779765
(1R)-1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 96972794
1-(4-tert-butylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543718
1-[(1-ethylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106778173
1-(5-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543736

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
The IUPAC name of 1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol (CID 106779751) is 1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol is Oc1ccc2c(c1)C(CCC(F)(F)F)NCC2.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
The InChIKey is KBHVNFBVXDSPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c13-12(14,15)5-3-11-10-7-9(17)2-1-8(10)4-6-16-11/h1-2,7,11,16-17H,3-6H2.
What are the key properties of 1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol?
1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol has a molecular weight of 245.24 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinolin-7-ol is sourced from PubChem (CID 106779751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).