[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate

C17H24F3NO3S — CID 10022617

IUPAC[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)[C@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C17H24F3NO3S/c1-3-10-21(11-4-2)14-9-8-13-6-5-7-16(15(13)12-14)24-25(22,23)17(18,19)20/h5-7,14H,3-4,8-12H2,1-2H3/t14-/m0/s1
InChIKeyYEEMKPJFAQAHOW-AWEZNQCLSA-N
MW379.44 g/mol
LogP3.89
Rot. Bonds7

About [(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate

[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 10022617) has the molecular formula C17H24F3NO3S and a molecular weight of 379.44 g/mol. Its IUPAC name is [(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate
PubChem CID10022617
Molecular FormulaC17H24F3NO3S
Molecular Weight379.44 g/mol
Exact Mass379.14
IUPAC Name[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)[C@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C17H24F3NO3S/c1-3-10-21(11-4-2)14-9-8-13-6-5-7-16(15(13)12-14)24-25(22,23)17(18,19)20/h5-7,14H,3-4,8-12H2,1-2H3/t14-/m0/s1
InChIKeyYEEMKPJFAQAHOW-AWEZNQCLSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride
CID 158289356
N,N-dipropyl-8-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 15908435
(7R)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 6603866
1-[(7R)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]propan-1-one
CID 54473836
[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] octanoate
CID 118668200
[(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
CID 22853674
1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]pentan-1-one
CID 10087077
7-(dipropylamino)-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde
CID 15230497
(2R)-8-(4-fluorophenyl)-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10426492
N-[1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethylidene]hydroxylamine
CID 74044271
[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
CID 18705875
(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222834

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate (CID 10022617) is [(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate is CCCN(CCC)[C@H]1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of [(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is YEEMKPJFAQAHOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24F3NO3S/c1-3-10-21(11-4-2)14-9-8-13-6-5-7-16(15(13)12-14)24-25(22,23)17(18,19)20/h5-7,14H,3-4,8-12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate?
[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 379.44 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10022617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).