5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol

C17H16F3NO — CID 117221492

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol
SMILESOc1cc(CN2CCc3ccccc3C2)ccc1C(F)(F)F
InChIInChI=1S/C17H16F3NO/c18-17(19,20)15-6-5-12(9-16(15)22)10-21-8-7-13-3-1-2-4-14(13)11-21/h1-6,9,22H,7-8,10-11H2
InChIKeyHAHZWWBTZVSASZ-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.97
Rot. Bonds2

About 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol (PubChem CID 117221492) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol
PubChem CID117221492
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol
SMILESOc1cc(CN2CCc3ccccc3C2)ccc1C(F)(F)F
InChIInChI=1S/C17H16F3NO/c18-17(19,20)15-6-5-12(9-16(15)22)10-21-8-7-13-3-1-2-4-14(13)11-21/h1-6,9,22H,7-8,10-11H2
InChIKeyHAHZWWBTZVSASZ-UHFFFAOYSA-N
XLogP3.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol
CID 117220761
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
2-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 82980522
2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
CID 107740197
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735
[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-fluorophenyl]methanamine
CID 107878026
4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol
CID 114522372
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 765023
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378724
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline
CID 112645902
2-[(3-nitrosophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 89303739
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide
CID 24699878

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol (CID 117221492) is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol is Oc1cc(CN2CCc3ccccc3C2)ccc1C(F)(F)F.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol?
The InChIKey is HAHZWWBTZVSASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO/c18-17(19,20)15-6-5-12(9-16(15)22)10-21-8-7-13-3-1-2-4-14(13)11-21/h1-6,9,22H,7-8,10-11H2.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol?
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol has a molecular weight of 307.32 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol is sourced from PubChem (CID 117221492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).