ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate

C18H25F3N2O3 — CID 143186088

IUPACethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCC.CCNCC1CN(CC(=O)OC)C(=O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C16H19F3N2O3.C2H6/c1-3-20-7-10-8-21(9-13(22)24-2)15(23)14-11(10)5-4-6-12(14)16(17,18)19;1-2/h4-6,10,20H,3,7-9H2,1-2H3;1-2H3
InChIKeyNDKAZHZZFGYEQQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.05
Rot. Bonds5

About ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate

ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 143186088) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID143186088
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Nameethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCC.CCNCC1CN(CC(=O)OC)C(=O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C16H19F3N2O3.C2H6/c1-3-20-7-10-8-21(9-13(22)24-2)15(23)14-11(10)5-4-6-12(14)16(17,18)19;1-2/h4-6,10,20H,3,7-9H2,1-2H3;1-2H3
InChIKeyNDKAZHZZFGYEQQ-UHFFFAOYSA-N
XLogP3.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(ethylaminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
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methyl 2-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]acetate
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methyl 2-[1,1-dioxo-2-phenyl-7-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
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(3R,10bS)-3-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 58911670
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]ethanamine
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methyl 2-[4-(2-methylphenyl)-2-oxoimidazolidin-1-yl]acetate
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CID 134634458
(3aR,9bS)-2-chloro-4-methyl-6-(trifluoromethyl)-1,3,3a,9b-tetrahydropyrrolo[3,4-c]isoquinolin-5-one
CID 89164847
(10bR)-4-methyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one;hydrochloride
CID 71071994
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate (CID 143186088) is ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate is CC.CCNCC1CN(CC(=O)OC)C(=O)c2c1cccc2C(F)(F)F.
What is the InChIKey of ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is NDKAZHZZFGYEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3.C2H6/c1-3-20-7-10-8-21(9-13(22)24-2)15(23)14-11(10)5-4-6-12(14)16(17,18)19;1-2/h4-6,10,20H,3,7-9H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate?
ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 374.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-(ethylaminomethyl)-1-oxo-8-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 143186088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).