methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate

C12H14FNO2 — CID 105480345

IUPACmethyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
SMILESCOC(=O)CC1Cc2cc(F)ccc2CN1
InChIInChI=1S/C12H14FNO2/c1-16-12(15)6-11-5-9-4-10(13)3-2-8(9)7-14-11/h2-4,11,14H,5-7H2,1H3
InChIKeyBEASHZFIOPYCJM-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.40
Rot. Bonds2

About methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate

methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate (PubChem CID 105480345) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
PubChem CID105480345
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Namemethyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
SMILESCOC(=O)CC1Cc2cc(F)ccc2CN1
InChIInChI=1S/C12H14FNO2/c1-16-12(15)6-11-5-9-4-10(13)3-2-8(9)7-14-11/h2-4,11,14H,5-7H2,1H3
InChIKeyBEASHZFIOPYCJM-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(8-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
CID 105496163
methyl 2-(7-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 105480341
N-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]ethanamine
CID 105462031
3-benzyl-6-fluoro-1,2,3,4-tetrahydroisoquinoline;methanamine;toluene
CID 145489428
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
[(3S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
CID 130682443
methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate
CID 68549388
methyl 2-(5-fluoro-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 137332483
2-(5-fluoro-2,3-dihydro-1H-inden-2-yl)acetic acid
CID 82401388
methyl (3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 99908919
methyl (3R)-6-bromo-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684475
methyl 2-[(2R,4S,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-5-methylpiperidin-2-yl]acetate
CID 118712100

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate?
The IUPAC name of methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate (CID 105480345) is methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate?
The canonical SMILES for methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate is COC(=O)CC1Cc2cc(F)ccc2CN1.
What is the InChIKey of methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate?
The InChIKey is BEASHZFIOPYCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-16-12(15)6-11-5-9-4-10(13)3-2-8(9)7-14-11/h2-4,11,14H,5-7H2,1H3.
What are the key properties of methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate?
methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate has a molecular weight of 223.25 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate is sourced from PubChem (CID 105480345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).