[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane

C15H18F7NO4S — CID 143097805

IUPAC[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCCN(C=O)CCc1ccc(F)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO4S.C2H3F3/c1-2-6-18(9-19)7-5-10-3-4-11(14)12(8-10)22-23(20,21)13(15,16)17;1-2(3,4)5/h3-4,8-9H,2,5-7H2,1H3;1H3
InChIKeyUGZDUWCRKYBYSZ-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.03
Rot. Bonds8

About [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane

[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane (PubChem CID 143097805) has the molecular formula C15H18F7NO4S and a molecular weight of 441.37 g/mol. Its IUPAC name is [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane.

Molecular Properties

Compound Name[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane
PubChem CID143097805
Molecular FormulaC15H18F7NO4S
Molecular Weight441.37 g/mol
Exact Mass441.08
IUPAC Name[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane
SMILESCC(F)(F)F.CCCN(C=O)CCc1ccc(F)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO4S.C2H3F3/c1-2-6-18(9-19)7-5-10-3-4-11(14)12(8-10)22-23(20,21)13(15,16)17;1-2(3,4)5/h3-4,8-9H,2,5-7H2,1H3;1H3
InChIKeyUGZDUWCRKYBYSZ-UHFFFAOYSA-N
XLogP4.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.03
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-piperidin-4-yl)-phenyl ester
CID 12988960
Trifluoro-methanesulfonic acid 3-(1-propyl-pyrrolidin-3-yl)-phenyl ester
CID 44460777
[3-(1-Propylpiperidin-3-yl)phenyl] trifluoromethanesulfonate
CID 23358060
Trifluoro-methanesulfonic acid 3-(1-ethyl-piperidin-4-yl)-phenyl ester
CID 86588787
[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

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane?
The IUPAC name of [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane (CID 143097805) is [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane.
What is the SMILES notation for [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane?
The canonical SMILES for [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane is CC(F)(F)F.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;1,1,1-trifluoroethane?
The InChIKey is UGZDUWCRKYBYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO4S.C2H3F3/c1-2-6-18(9-19)7-5-10-3-4-11(14)12(8-10)22-23(20,21)13(15,16)17;1-2(3,4)5/h3-4,8-9H,2,5-7H2,1H3;1H3.
What are the key properties of [2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane?
[2-fluoro-5-[2-[formyl(propyl)amino]ethyl]phenyl] trifluoromethanesulfonate;1,1,1-trifluoroethane has a molecular weight of 441.37 g/mol, XLogP of 4.03, 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;1,1,1-trifluoroethane is sourced from PubChem (CID 143097805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).