[fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate

C14H16FNO2 — CID 174969922

IUPAC[fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate
SMILESCC(C)C1Cc2ccc(C(F)OC=O)cc2C=N1
InChIInChI=1S/C14H16FNO2/c1-9(2)13-6-10-3-4-11(14(15)18-8-17)5-12(10)7-16-13/h3-5,7-9,13-14H,6H2,1-2H3
InChIKeyUKDRRDHALKBFSF-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.83
Rot. Bonds4

About [fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate

[fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate (PubChem CID 174969922) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is [fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate.

Molecular Properties

Compound Name[fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate
PubChem CID174969922
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name[fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate
SMILESCC(C)C1Cc2ccc(C(F)OC=O)cc2C=N1
InChIInChI=1S/C14H16FNO2/c1-9(2)13-6-10-3-4-11(14(15)18-8-17)5-12(10)7-16-13/h3-5,7-9,13-14H,6H2,1-2H3
InChIKeyUKDRRDHALKBFSF-UHFFFAOYSA-N
XLogP2.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate?
The IUPAC name of [fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate (CID 174969922) is [fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate.
What is the SMILES notation for [fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate?
The canonical SMILES for [fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate is CC(C)C1Cc2ccc(C(F)OC=O)cc2C=N1.
What is the InChIKey of [fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate?
The InChIKey is UKDRRDHALKBFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-9(2)13-6-10-3-4-11(14(15)18-8-17)5-12(10)7-16-13/h3-5,7-9,13-14H,6H2,1-2H3.
What are the key properties of [fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate?
[fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate has a molecular weight of 249.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro-(3-propan-2-yl-3,4-dihydroisoquinolin-7-yl)methyl] formate is sourced from PubChem (CID 174969922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).