ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H20F3NO2 — CID 45130562

IUPACethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO2/c1-2-26-19(25)18-11-15-5-3-4-6-16(15)13-24(18)12-14-7-9-17(10-8-14)20(21,22)23/h3-10,18H,2,11-13H2,1H3
InChIKeyVFFCMVCUZRAHHW-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.20
Rot. Bonds4

About ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 45130562) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID45130562
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Nameethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO2/c1-2-26-19(25)18-11-15-5-3-4-6-16(15)13-24(18)12-14-7-9-17(10-8-14)20(21,22)23/h3-10,18H,2,11-13H2,1H3
InChIKeyVFFCMVCUZRAHHW-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 45130562) is ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is VFFCMVCUZRAHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-2-26-19(25)18-11-15-5-3-4-6-16(15)13-24(18)12-14-7-9-17(10-8-14)20(21,22)23/h3-10,18H,2,11-13H2,1H3.
What are the key properties of ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 363.38 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 45130562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).