1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol

C15H16F3NO4S — CID 21469116

IUPAC1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C15H16F3NO4S/c1-14(20,15(16,17)18)7-6-12-2-4-13(5-3-12)24(21,22)19-8-10-23-11-9-19/h2-5,20H,8-11H2,1H3
InChIKeyMFKZADUKJAFUNM-UHFFFAOYSA-N
MW363.36 g/mol
LogP1.37
Rot. Bonds2

About 1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol

1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol (PubChem CID 21469116) has the molecular formula C15H16F3NO4S and a molecular weight of 363.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol
PubChem CID21469116
Molecular FormulaC15H16F3NO4S
Molecular Weight363.36 g/mol
Exact Mass363.08
IUPAC Name1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol
SMILESCC(O)(C#Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C15H16F3NO4S/c1-14(20,15(16,17)18)7-6-12-2-4-13(5-3-12)24(21,22)19-8-10-23-11-9-19/h2-5,20H,8-11H2,1H3
InChIKeyMFKZADUKJAFUNM-UHFFFAOYSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-2-(4-piperidin-1-ylsulfonylphenyl)propan-2-ol
CID 11681587
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-(4-methylsulfanylphenyl)sulfonylmorpholine
CID 967774
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
morpholin-4-yl-[4-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24603019
4-[[(4-morpholin-4-ylsulfonylbenzoyl)amino]sulfamoyl]benzoic acid
CID 171983464
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
2-(4-morpholin-4-ylsulfonylphenyl)propanoic acid
CID 57373716
(4-tert-butylphenyl) 4-morpholin-4-ylsulfonylbenzenesulfonate
CID 32737743
4-morpholin-4-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 90498022
4-(4-ethenylphenyl)sulfonylmorpholine
CID 175115555
4-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 17391128

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol (CID 21469116) is 1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol is CC(O)(C#Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol?
The InChIKey is MFKZADUKJAFUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S/c1-14(20,15(16,17)18)7-6-12-2-4-13(5-3-12)24(21,22)19-8-10-23-11-9-19/h2-5,20H,8-11H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol?
1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol has a molecular weight of 363.36 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyl-4-(4-morpholin-4-ylsulfonylphenyl)but-3-yn-2-ol is sourced from PubChem (CID 21469116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).