1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol

C14H14F3NO2 — CID 103147546

IUPAC1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1cncc2ccccc12
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)9-20-6-5-13(19)12-8-18-7-10-3-1-2-4-11(10)12/h1-4,7-8,13,19H,5-6,9H2
InChIKeyGNNMMPQUBQDVOY-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.24
Rot. Bonds5

About 1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol

1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 103147546) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID103147546
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)(F)F)c1cncc2ccccc12
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)9-20-6-5-13(19)12-8-18-7-10-3-1-2-4-11(10)12/h1-4,7-8,13,19H,5-6,9H2
InChIKeyGNNMMPQUBQDVOY-UHFFFAOYSA-N
XLogP3.24
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-isoquinolin-4-ylpentan-1-ol
CID 63938213
1-(2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 55182098
3-(2,2,2-trifluoroethoxy)-1-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 103147504
1-isoquinolin-4-yl-2-methoxyethanol
CID 63940937
1-isoquinolin-4-yl-2-propoxyethanol
CID 63938415
isoquinolin-4-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106782263
(4,4,4-trifluoro-1-isoquinolin-4-ylbutyl)hydrazine
CID 105248975
N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115748229
3-(2,2-difluoroethoxy)-1-isoquinolin-4-ylpropan-1-amine
CID 103149098
1-(2,3-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147543
2-(4-chlorophenyl)-1-isoquinolin-4-ylethanol
CID 63939969
ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
CID 104505059

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 103147546) is 1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol is OC(CCOCC(F)(F)F)c1cncc2ccccc12.
What is the InChIKey of 1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is GNNMMPQUBQDVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)9-20-6-5-13(19)12-8-18-7-10-3-1-2-4-11(10)12/h1-4,7-8,13,19H,5-6,9H2.
What are the key properties of 1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol?
1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 285.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-3-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 103147546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).