4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol

C11H20F3NO3S — CID 107406994

IUPAC4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3NO3S/c1-10(16)4-2-7-15(8-6-10)19(17,18)9-3-5-11(12,13)14/h16H,2-9H2,1H3
InChIKeyXFSOBAQNBWPDOR-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.90
Rot. Bonds4

About 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol

4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol (PubChem CID 107406994) has the molecular formula C11H20F3NO3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol
PubChem CID107406994
Molecular FormulaC11H20F3NO3S
Molecular Weight303.35 g/mol
Exact Mass303.11
IUPAC Name4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3NO3S/c1-10(16)4-2-7-15(8-6-10)19(17,18)9-3-5-11(12,13)14/h16H,2-9H2,1H3
InChIKeyXFSOBAQNBWPDOR-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol?
The IUPAC name of 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol (CID 107406994) is 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol.
What is the SMILES notation for 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol?
The canonical SMILES for 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol is CC1(O)CCCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol?
The InChIKey is XFSOBAQNBWPDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO3S/c1-10(16)4-2-7-15(8-6-10)19(17,18)9-3-5-11(12,13)14/h16H,2-9H2,1H3.
What are the key properties of 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol?
4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol has a molecular weight of 303.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)azepan-4-ol is sourced from PubChem (CID 107406994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).