2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol

C24H25F2NO2 — CID 14422753

IUPAC2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCCC(F)(F)CC1CCc2ccc(OCc3ccc4ccccc4n3)cc2C1O
InChIInChI=1S/C24H25F2NO2/c1-2-24(25,26)14-18-8-7-16-10-12-20(13-21(16)23(18)28)29-15-19-11-9-17-5-3-4-6-22(17)27-19/h3-6,9-13,18,23,28H,2,7-8,14-15H2,1H3
InChIKeyDKTSIGYLHGDOOF-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.84
Rot. Bonds6

About 2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol

2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 14422753) has the molecular formula C24H25F2NO2 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol
PubChem CID14422753
Molecular FormulaC24H25F2NO2
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCCC(F)(F)CC1CCc2ccc(OCc3ccc4ccccc4n3)cc2C1O
InChIInChI=1S/C24H25F2NO2/c1-2-24(25,26)14-18-8-7-16-10-12-20(13-21(16)23(18)28)29-15-19-11-9-17-5-3-4-6-22(17)27-19/h3-6,9-13,18,23,28H,2,7-8,14-15H2,1H3
InChIKeyDKTSIGYLHGDOOF-UHFFFAOYSA-N
XLogP5.84
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol?
The IUPAC name of 2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol (CID 14422753) is 2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol?
The canonical SMILES for 2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol is CCC(F)(F)CC1CCc2ccc(OCc3ccc4ccccc4n3)cc2C1O.
What is the InChIKey of 2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol?
The InChIKey is DKTSIGYLHGDOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO2/c1-2-24(25,26)14-18-8-7-16-10-12-20(13-21(16)23(18)28)29-15-19-11-9-17-5-3-4-6-22(17)27-19/h3-6,9-13,18,23,28H,2,7-8,14-15H2,1H3.
What are the key properties of 2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol?
2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 397.47 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorobutyl)-7-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 14422753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).