4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol

C8H14F3NO3S — CID 107406951

IUPAC4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO3S/c1-7(13)3-2-5-12(6-4-7)16(14,15)8(9,10)11/h13H,2-6H2,1H3
InChIKeyDWMRRSFRELFGTC-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.07
Rot. Bonds1

About 4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol

4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol (PubChem CID 107406951) has the molecular formula C8H14F3NO3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol
PubChem CID107406951
Molecular FormulaC8H14F3NO3S
Molecular Weight261.26 g/mol
Exact Mass261.06
IUPAC Name4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO3S/c1-7(13)3-2-5-12(6-4-7)16(14,15)8(9,10)11/h13H,2-6H2,1H3
InChIKeyDWMRRSFRELFGTC-UHFFFAOYSA-N
XLogP1.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol?
The IUPAC name of 4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol (CID 107406951) is 4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol.
What is the SMILES notation for 4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol?
The canonical SMILES for 4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol is CC1(O)CCCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol?
The InChIKey is DWMRRSFRELFGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3S/c1-7(13)3-2-5-12(6-4-7)16(14,15)8(9,10)11/h13H,2-6H2,1H3.
What are the key properties of 4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol?
4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol has a molecular weight of 261.26 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(trifluoromethylsulfonyl)azepan-4-ol is sourced from PubChem (CID 107406951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).