[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate

C13H15F4NO4S — CID 143097806

IUPAC[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate
SMILESCCCN(C=O)CCc1ccc(F)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO4S/c1-2-6-18(9-19)7-5-10-3-4-11(14)12(8-10)22-23(20,21)13(15,16)17/h3-4,8-9H,2,5-7H2,1H3
InChIKeyUXQYAQLXDNJXJV-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.46
Rot. Bonds8

About [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate

[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate (PubChem CID 143097806) has the molecular formula C13H15F4NO4S and a molecular weight of 357.33 g/mol. Its IUPAC name is [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate
PubChem CID143097806
Molecular FormulaC13H15F4NO4S
Molecular Weight357.33 g/mol
Exact Mass357.07
IUPAC Name[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate
SMILESCCCN(C=O)CCc1ccc(F)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO4S/c1-2-6-18(9-19)7-5-10-3-4-11(14)12(8-10)22-23(20,21)13(15,16)17/h3-4,8-9H,2,5-7H2,1H3
InChIKeyUXQYAQLXDNJXJV-UHFFFAOYSA-N
XLogP2.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trifluoro-methanesulfonic acid 3-((S)-1-ethyl-piperidin-3-yl)-phenyl ester
CID 10382430
Trifluoro-methanesulfonic acid 3-((S)-1-methyl-piperidin-3-yl)-phenyl ester
CID 11723696
(+)-Trifluoro-methanesulfonic acid 3-(1-propyl-piperidin-3-yl)-phenyl ester
CID 15654434
(-)-Trifluoro-methanesulfonic acid 3-(1-propyl-piperidin-3-yl)-phenyl ester
CID 15654433
Trifluoro-methanesulfonic acid 3-(1-propyl-pyrrolidin-3-yl)-phenyl ester
CID 44460777
[3-(1-Propylpiperidin-3-yl)phenyl] trifluoromethanesulfonate
CID 23358060
[2-[3-(1-formyl-3,4-dihydro-2H-pyridin-6-yl)propyl]phenyl] trifluoromethanesulfonate
CID 10714595
[3-[(3S)-1-butylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
CID 15288844
[3-[(3S)-1-prop-2-enylpiperidin-3-yl]phenyl] trifluoromethanesulfonate
CID 15288845
3-(tert-butoxycarbonyl)-7-trifluoromethylsulfonyloxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 18173281
3-(2,2,2-Trifluoroacetyl)-6-trifluoromethanesulfonyloxy-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 22219607
[2-Fluoro-3-(1-propylpiperidin-4-yl)phenyl] trifluoromethanesulfonate
CID 57447967

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate (CID 143097806) is [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate is CCCN(C=O)CCc1ccc(F)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is UXQYAQLXDNJXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO4S/c1-2-6-18(9-19)7-5-10-3-4-11(14)12(8-10)22-23(20,21)13(15,16)17/h3-4,8-9H,2,5-7H2,1H3.
What are the key properties of [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate?
[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 357.33 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 143097806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).