[(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate

C16H21F4NO4S — CID 22853674

IUPAC[(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)[C@H]1COc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C16H21F4NO4S/c1-3-7-21(8-4-2)11-9-12-14(25-26(22,23)16(18,19)20)6-5-13(17)15(12)24-10-11/h5-6,11H,3-4,7-10H2,1-2H3/t11-/m1/s1
InChIKeyNNAUOGXUKKXVEG-LLVKDONJSA-N
MW399.41 g/mol
LogP3.48
Rot. Bonds7

About [(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate

[(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate (PubChem CID 22853674) has the molecular formula C16H21F4NO4S and a molecular weight of 399.41 g/mol. Its IUPAC name is [(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
PubChem CID22853674
Molecular FormulaC16H21F4NO4S
Molecular Weight399.41 g/mol
Exact Mass399.11
IUPAC Name[(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)[C@H]1COc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C16H21F4NO4S/c1-3-7-21(8-4-2)11-9-12-14(25-26(22,23)16(18,19)20)6-5-13(17)15(12)24-10-11/h5-6,11H,3-4,7-10H2,1-2H3/t11-/m1/s1
InChIKeyNNAUOGXUKKXVEG-LLVKDONJSA-N
XLogP3.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3R)-3-(dipropylamino)-8-fluoro-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide;hydrochloride
CID 67703406
[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate
CID 10022617
[3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate
CID 19592134
(3R)-N,N-dibenzyl-8-fluoro-5-methoxy-3,4-dihydro-2H-chromen-3-amine
CID 20640362
7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-ol;(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 159850239
[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
[(7R)-7-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate
CID 10531249
1-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride
CID 158289356
(3R)-8-fluoro-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carbaldehyde
CID 22853675
[3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl]-(2-fluorophenyl)methanone
CID 18982031
[3-(dipropylamino)-3,4-dihydro-2H-chromen-5-yl] 2,2-dimethylpropanoate;hydrobromide
CID 14330508

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate (CID 22853674) is [(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate is CCCN(CCC)[C@H]1COc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of [(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
The InChIKey is NNAUOGXUKKXVEG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21F4NO4S/c1-3-7-21(8-4-2)11-9-12-14(25-26(22,23)16(18,19)20)6-5-13(17)15(12)24-10-11/h5-6,11H,3-4,7-10H2,1-2H3/t11-/m1/s1.
What are the key properties of [(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
[(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate has a molecular weight of 399.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22853674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).