1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol

C15H18F5NO3S — CID 138037476

IUPAC1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol
SMILESO=S(=O)(CCc1c(F)cccc1F)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C15H18F5NO3S/c16-12-3-1-4-13(17)11(12)5-10-25(23,24)21-8-2-6-14(22,7-9-21)15(18,19)20/h1,3-4,22H,2,5-10H2
InChIKeyWJVXZPQXEQJBEM-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.62
Rot. Bonds4

About 1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol

1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol (PubChem CID 138037476) has the molecular formula C15H18F5NO3S and a molecular weight of 387.37 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol
PubChem CID138037476
Molecular FormulaC15H18F5NO3S
Molecular Weight387.37 g/mol
Exact Mass387.09
IUPAC Name1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol
SMILESO=S(=O)(CCc1c(F)cccc1F)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C15H18F5NO3S/c16-12-3-1-4-13(17)11(12)5-10-25(23,24)21-8-2-6-14(22,7-9-21)15(18,19)20/h1,3-4,22H,2,5-10H2
InChIKeyWJVXZPQXEQJBEM-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol (CID 138037476) is 1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol is O=S(=O)(CCc1c(F)cccc1F)N1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol?
The InChIKey is WJVXZPQXEQJBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F5NO3S/c16-12-3-1-4-13(17)11(12)5-10-25(23,24)21-8-2-6-14(22,7-9-21)15(18,19)20/h1,3-4,22H,2,5-10H2.
What are the key properties of 1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol?
1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol has a molecular weight of 387.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-(trifluoromethyl)azepan-4-ol is sourced from PubChem (CID 138037476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).