1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate

C26H25F4NO5S — CID 143669022

IUPAC1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
SMILESCCC(O)c1ccc(F)cc1.Cc1ccc(C2CC(=O)N2c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO4S.C9H11FO/c1-11-2-4-12(5-3-11)15-10-16(22)21(15)13-6-8-14(9-7-13)25-26(23,24)17(18,19)20;1-2-9(11)7-3-5-8(10)6-4-7/h2-9,15H,10H2,1H3;3-6,9,11H,2H2,1H3
InChIKeyMWDMVIHJFBHZGL-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.97
Rot. Bonds6

About 1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate

1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate (PubChem CID 143669022) has the molecular formula C26H25F4NO5S and a molecular weight of 539.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
PubChem CID143669022
Molecular FormulaC26H25F4NO5S
Molecular Weight539.55 g/mol
Exact Mass539.14
IUPAC Name1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
SMILESCCC(O)c1ccc(F)cc1.Cc1ccc(C2CC(=O)N2c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14F3NO4S.C9H11FO/c1-11-2-4-12(5-3-11)15-10-16(22)21(15)13-6-8-14(9-7-13)25-26(23,24)17(18,19)20;1-2-9(11)7-3-5-8(10)6-4-7/h2-9,15H,10H2,1H3;3-6,9,11H,2H2,1H3
InChIKeyMWDMVIHJFBHZGL-UHFFFAOYSA-N
XLogP5.97
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.97
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

(4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one;(1S)-1-(4-fluorophenyl)propan-1-ol
CID 143251553
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143721518
(1S)-1-(4-fluorophenyl)propan-1-ol;(4S)-4-(4-hydroxyphenyl)-1-(4-iodophenyl)azetidin-2-one;iodophosphane
CID 143439196
1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143721615
1-(4-fluorophenyl)-4-methylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol;4-methylphenol
CID 142157318
[4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate
CID 143668979
[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 176842632
[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 11398616
[4-[(2S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 87107521
4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143276498
4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143721504
[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
CID 87532821

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of 1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate (CID 143669022) is 1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for 1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for 1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate is CCC(O)c1ccc(F)cc1.Cc1ccc(C2CC(=O)N2c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is MWDMVIHJFBHZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4S.C9H11FO/c1-11-2-4-12(5-3-11)15-10-16(22)21(15)13-6-8-14(9-7-13)25-26(23,24)17(18,19)20;1-2-9(11)7-3-5-8(10)6-4-7/h2-9,15H,10H2,1H3;3-6,9,11H,2H2,1H3.
What are the key properties of 1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate?
1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 539.55 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 143669022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).