[3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate

C16H20F3NO4S — CID 19028220

IUPAC[3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
SMILESC=CCN(CCC)C1COc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C16H20F3NO4S/c1-3-8-20(9-4-2)12-10-13-14(23-11-12)6-5-7-15(13)24-25(21,22)16(17,18)19/h3,5-7,12H,1,4,8-11H2,2H3
InChIKeyJVTMJORGCUTHDJ-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.12
Rot. Bonds7

About [3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate

[3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate (PubChem CID 19028220) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is [3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
PubChem CID19028220
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name[3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate
SMILESC=CCN(CCC)C1COc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C16H20F3NO4S/c1-3-8-20(9-4-2)12-10-13-14(23-11-12)6-5-7-15(13)24-25(21,22)16(17,18)19/h3,5-7,12H,1,4,8-11H2,2H3
InChIKeyJVTMJORGCUTHDJ-UHFFFAOYSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate (CID 19028220) is [3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate is C=CCN(CCC)C1COc2cccc(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of [3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
The InChIKey is JVTMJORGCUTHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-3-8-20(9-4-2)12-10-13-14(23-11-12)6-5-7-15(13)24-25(21,22)16(17,18)19/h3,5-7,12H,1,4,8-11H2,2H3.
What are the key properties of [3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate?
[3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate has a molecular weight of 379.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[prop-2-enyl(propyl)amino]-3,4-dihydro-2H-chromen-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 19028220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).