1-(difluoromethylsulfonyl)-4-methylazepan-4-ol

C8H15F2NO3S — CID 107406920

IUPAC1-(difluoromethylsulfonyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H15F2NO3S/c1-8(12)3-2-5-11(6-4-8)15(13,14)7(9)10/h7,12H,2-6H2,1H3
InChIKeyCRACTKOTLFYKDU-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.78
Rot. Bonds2

About 1-(difluoromethylsulfonyl)-4-methylazepan-4-ol

1-(difluoromethylsulfonyl)-4-methylazepan-4-ol (PubChem CID 107406920) has the molecular formula C8H15F2NO3S and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-4-methylazepan-4-ol
PubChem CID107406920
Molecular FormulaC8H15F2NO3S
Molecular Weight243.27 g/mol
Exact Mass243.07
IUPAC Name1-(difluoromethylsulfonyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H15F2NO3S/c1-8(12)3-2-5-11(6-4-8)15(13,14)7(9)10/h7,12H,2-6H2,1H3
InChIKeyCRACTKOTLFYKDU-UHFFFAOYSA-N
XLogP0.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(difluoromethylsulfonyl)-4-methylazepan-4-ol (CID 107406920) is 1-(difluoromethylsulfonyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(difluoromethylsulfonyl)-4-methylazepan-4-ol is CC1(O)CCCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-4-methylazepan-4-ol?
The InChIKey is CRACTKOTLFYKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO3S/c1-8(12)3-2-5-11(6-4-8)15(13,14)7(9)10/h7,12H,2-6H2,1H3.
What are the key properties of 1-(difluoromethylsulfonyl)-4-methylazepan-4-ol?
1-(difluoromethylsulfonyl)-4-methylazepan-4-ol has a molecular weight of 243.27 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107406920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).