[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate

C16H22F3NO4S — CID 18705875

IUPAC[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)C1Cc2cc(O)c(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C16H22F3NO4S/c1-3-5-20(6-4-2)13-7-11-9-14(21)15(10-12(11)8-13)24-25(22,23)16(17,18)19/h9-10,13,21H,3-8H2,1-2H3
InChIKeyRRTHRFFJGGDJFZ-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.21
Rot. Bonds7

About [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate

[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (PubChem CID 18705875) has the molecular formula C16H22F3NO4S and a molecular weight of 381.42 g/mol. Its IUPAC name is [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
PubChem CID18705875
Molecular FormulaC16H22F3NO4S
Molecular Weight381.42 g/mol
Exact Mass381.12
IUPAC Name[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
SMILESCCCN(CCC)C1Cc2cc(O)c(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C16H22F3NO4S/c1-3-5-20(6-4-2)13-7-11-9-14(21)15(10-12(11)8-13)24-25(22,23)16(17,18)19/h9-10,13,21H,3-8H2,1-2H3
InChIKeyRRTHRFFJGGDJFZ-UHFFFAOYSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
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

[(7S)-7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate
CID 10022617
2-(dipropylamino)-6-methyl-2,3-dihydro-1H-inden-5-ol
CID 175535780
1-[2-(dipropylamino)-6-methoxy-2,3-dihydro-1H-inden-5-yl]ethanone
CID 19710243
[(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]ethanone;[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] trifluoromethanesulfonate;hydrochloride
CID 158289356
[2-(propylamino)-6-(2,2,2-trifluoroethoxysulfinyloxy)-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
CID 162618151
[3-[4-[(4-phenylbenzoyl)amino]butyl-propylamino]-3,4-dihydro-2H-chromen-8-yl] trifluoromethanesulfonate
CID 19592134
(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
CID 87222834
2-N,2-N-dipropyl-2,3-dihydro-1H-indene-2,5-diamine
CID 10537561
2-(dipropylamino)-2,3-dihydro-1H-indene-5-carbaldehyde
CID 19710217
N-[2-(4-bromophenyl)ethyl]-5,6-dimethoxy-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 10971805
N,N-dipropyl-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-6-amine
CID 19041541

Frequently Asked Questions

What is the IUPAC name of [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate (CID 18705875) is [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is CCCN(CCC)C1Cc2cc(O)c(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
The InChIKey is RRTHRFFJGGDJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO4S/c1-3-5-20(6-4-2)13-7-11-9-14(21)15(10-12(11)8-13)24-25(22,23)16(17,18)19/h9-10,13,21H,3-8H2,1-2H3.
What are the key properties of [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate?
[2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate has a molecular weight of 381.42 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dipropylamino)-6-hydroxy-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18705875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).