ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate

C20H19F4NO2 — CID 118024281

IUPACethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate
SMILESCCOC(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C20H19F4NO2/c1-2-27-19(26)8-12-4-3-5-14-16(12)10-25-11-17(14)15-7-6-13(9-18(15)21)20(22,23)24/h6-7,9-12H,2-5,8H2,1H3
InChIKeyRXPBHOILDHTPIN-UHFFFAOYSA-N
MW381.37 g/mol
LogP5.28
Rot. Bonds4

About ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate

ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate (PubChem CID 118024281) has the molecular formula C20H19F4NO2 and a molecular weight of 381.37 g/mol. Its IUPAC name is ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate
PubChem CID118024281
Molecular FormulaC20H19F4NO2
Molecular Weight381.37 g/mol
Exact Mass381.14
IUPAC Nameethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate
SMILESCCOC(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIInChI=1S/C20H19F4NO2/c1-2-27-19(26)8-12-4-3-5-14-16(12)10-25-11-17(14)15-7-6-13(9-18(15)21)20(22,23)24/h6-7,9-12H,2-5,8H2,1H3
InChIKeyRXPBHOILDHTPIN-UHFFFAOYSA-N
XLogP5.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.37
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 60003490
(rac)-2-[4-[2-Fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N,N-dimethyl-acetamide
CID 118024219
(1R,3aR,4aS,8aS,9S,9aS)-1,6-dimethyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinolin-3-one
CID 23631277
(1R,3aR,4aR,8aR,9S,9aS)-6,6-difluoro-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one
CID 44418850
(1R,3aR,4aR,8aR,9S,9aS)-6,6-difluoro-9-[(E)-2-[5-(2-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-3-one
CID 44418854
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-4-[2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethyl]-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 70687423
Methyl 3-(3-naphthalen-2-yl-4-pyridinyl)propanoate
CID 164623496
(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-2-benzofuran-1-one
CID 166625964
(3R,3aS,4S,5R,6S,7aR)-4-[5-(3-fluorophenyl)-2-pyridinyl]-3,5,6-trimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 166636110
(rac)-2-[4-[2-Fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-methyl-acetamide
CID 118024224
(rac)-2-[4-[2-Fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanol
CID 118024359
(rac)-2-[4-[2-Fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]-N-(2-methoxyethyl)acetamide
CID 118024375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate (CID 118024281) is ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate is CCOC(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21.
What is the InChIKey of ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate?
The InChIKey is RXPBHOILDHTPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO2/c1-2-27-19(26)8-12-4-3-5-14-16(12)10-25-11-17(14)15-7-6-13(9-18(15)21)20(22,23)24/h6-7,9-12H,2-5,8H2,1H3.
What are the key properties of ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate?
ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate has a molecular weight of 381.37 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroisoquinolin-8-yl]acetate is sourced from PubChem (CID 118024281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).