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

C17H16F3NO — CID 117220761

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1CN1CCc2ccccc2C1
InChIInChI=1S/C17H16F3NO/c18-17(19,20)15-6-5-14(16(22)9-15)11-21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9,22H,7-8,10-11H2
InChIKeyVJTKGPFUIOIACJ-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.97
Rot. Bonds2

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

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol (PubChem CID 117220761) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol
PubChem CID117220761
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1CN1CCc2ccccc2C1
InChIInChI=1S/C17H16F3NO/c18-17(19,20)15-6-5-14(16(22)9-15)11-21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9,22H,7-8,10-11H2
InChIKeyVJTKGPFUIOIACJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(trifluoromethyl)phenol
CID 117221492
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,6-dimethylphenol
CID 71944660
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64764669
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
2-[2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]benzoic acid
CID 167773817
2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)phenol
CID 115958904
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
2-[(hydroxyamino)methyl]-5-(trifluoromethyl)phenol
CID 117295401
2-[(2-methyl-1H-pyrrol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 141136072
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol
CID 45486668
2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
CID 107740197

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol (CID 117220761) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1CN1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol?
The InChIKey is VJTKGPFUIOIACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO/c18-17(19,20)15-6-5-14(16(22)9-15)11-21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9,22H,7-8,10-11H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(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 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(trifluoromethyl)phenol is sourced from PubChem (CID 117220761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).