2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol

C25H26F3NO — CID 24749049

IUPAC2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol
SMILESCCC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C25H26F3NO/c1-2-23(14-7-9-18-8-3-5-11-21(18)23)17-24(30,25(26,27)28)16-19-13-15-29-22-12-6-4-10-20(19)22/h3-6,8,10-13,15,30H,2,7,9,14,16-17H2,1H3
InChIKeyAKRFUARLUXZAGZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP6.15
Rot. Bonds5

About 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol

2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol (PubChem CID 24749049) has the molecular formula C25H26F3NO and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol.

Molecular Properties

Compound Name2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol
PubChem CID24749049
Molecular FormulaC25H26F3NO
Molecular Weight413.48 g/mol
Exact Mass413.20
IUPAC Name2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol
SMILESCCC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C25H26F3NO/c1-2-23(14-7-9-18-8-3-5-11-21(18)23)17-24(30,25(26,27)28)16-19-13-15-29-22-12-6-4-10-20(19)22/h3-6,8,10-13,15,30H,2,7,9,14,16-17H2,1H3
InChIKeyAKRFUARLUXZAGZ-UHFFFAOYSA-N
XLogP6.15
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol?
The IUPAC name of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol (CID 24749049) is 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol.
What is the SMILES notation for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol?
The canonical SMILES for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol is CCC1(CC(O)(Cc2ccnc3ccccc23)C(F)(F)F)CCCc2ccccc21.
What is the InChIKey of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol?
The InChIKey is AKRFUARLUXZAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO/c1-2-23(14-7-9-18-8-3-5-11-21(18)23)17-24(30,25(26,27)28)16-19-13-15-29-22-12-6-4-10-20(19)22/h3-6,8,10-13,15,30H,2,7,9,14,16-17H2,1H3.
What are the key properties of 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol?
2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol has a molecular weight of 413.48 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol is sourced from PubChem (CID 24749049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).