methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

C12H14FNO2 — CID 105480341

IUPACmethyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
SMILESCOC(=O)CC1NCCc2ccc(F)cc21
InChIInChI=1S/C12H14FNO2/c1-16-12(15)7-11-10-6-9(13)3-2-8(10)4-5-14-11/h2-3,6,11,14H,4-5,7H2,1H3
InChIKeyCFZLFRTXZKAGFY-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.58
Rot. Bonds2

About methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate (PubChem CID 105480341) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
PubChem CID105480341
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Namemethyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
SMILESCOC(=O)CC1NCCc2ccc(F)cc21
InChIInChI=1S/C12H14FNO2/c1-16-12(15)7-11-10-6-9(13)3-2-8(10)4-5-14-11/h2-3,6,11,14H,4-5,7H2,1H3
InChIKeyCFZLFRTXZKAGFY-UHFFFAOYSA-N
XLogP1.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 105474196
methyl 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 46274582
7-fluoro-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 62375099
methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
CID 105480345
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
CID 59687298
7-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid;hydrochloride
CID 66523703
methyl 2-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 137332483
1,3-bis(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-2-one
CID 54506652
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
1-(5-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543736
[(1S)-6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
CID 96993138
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetohydrazide
CID 14640866

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The IUPAC name of methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate (CID 105480341) is methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate.
What is the SMILES notation for methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The canonical SMILES for methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate is COC(=O)CC1NCCc2ccc(F)cc21.
What is the InChIKey of methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The InChIKey is CFZLFRTXZKAGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-16-12(15)7-11-10-6-9(13)3-2-8(10)4-5-14-11/h2-3,6,11,14H,4-5,7H2,1H3.
What are the key properties of methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate has a molecular weight of 223.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate is sourced from PubChem (CID 105480341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).