1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C16H17F6NO — CID 167271379

IUPAC1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cc2c(c(C(F)(F)F)c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C16H17F6NO/c1-14(2,3)10-6-9-8-23(13(24)16(20,21)22)5-4-11(9)12(7-10)15(17,18)19/h6-7H,4-5,8H2,1-3H3
InChIKeyHGHDRGFQQVPGAJ-UHFFFAOYSA-N
MW353.31 g/mol
LogP4.45
Rot. Bonds

About 1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 167271379) has the molecular formula C16H17F6NO and a molecular weight of 353.31 g/mol. Its IUPAC name is 1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID167271379
Molecular FormulaC16H17F6NO
Molecular Weight353.31 g/mol
Exact Mass353.12
IUPAC Name1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1cc2c(c(C(F)(F)F)c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C16H17F6NO/c1-14(2,3)10-6-9-8-23(13(24)16(20,21)22)5-4-11(9)12(7-10)15(17,18)19/h6-7H,4-5,8H2,1-3H3
InChIKeyHGHDRGFQQVPGAJ-UHFFFAOYSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 167271379) is 1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1cc2c(c(C(F)(F)F)c1)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is HGHDRGFQQVPGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO/c1-14(2,3)10-6-9-8-23(13(24)16(20,21)22)5-4-11(9)12(7-10)15(17,18)19/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 353.31 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-tert-butyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 167271379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).