1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one

C16H20F3NO4S — CID 90163117

IUPAC1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one
SMILESCC(=O)COC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO4S/c1-11(21)10-24-14-6-2-12(3-7-14)20-13-4-8-15(9-5-13)25(22,23)16(17,18)19/h4-5,8-9,12,14,20H,2-3,6-7,10H2,1H3
InChIKeyVWNPTMFXNBETCK-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.31
Rot. Bonds6

About 1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one

1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one (PubChem CID 90163117) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one.

Molecular Properties

Compound Name1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one
PubChem CID90163117
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one
SMILESCC(=O)COC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO4S/c1-11(21)10-24-14-6-2-12(3-7-14)20-13-4-8-15(9-5-13)25(22,23)16(17,18)19/h4-5,8-9,12,14,20H,2-3,6-7,10H2,1H3
InChIKeyVWNPTMFXNBETCK-UHFFFAOYSA-N
XLogP3.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one?
The IUPAC name of 1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one (CID 90163117) is 1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one.
What is the SMILES notation for 1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one?
The canonical SMILES for 1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one is CC(=O)COC1CCC(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one?
The InChIKey is VWNPTMFXNBETCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-11(21)10-24-14-6-2-12(3-7-14)20-13-4-8-15(9-5-13)25(22,23)16(17,18)19/h4-5,8-9,12,14,20H,2-3,6-7,10H2,1H3.
What are the key properties of 1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one?
1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one has a molecular weight of 379.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(trifluoromethylsulfonyl)anilino]cyclohexyl]oxypropan-2-one is sourced from PubChem (CID 90163117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).