2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol

C15H27F2NO3S — CID 136548377

IUPAC2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol
SMILESO=S(=O)(CC1CCCCC1(F)F)N1CCCC(CCO)CC1
InChIInChI=1S/C15H27F2NO3S/c16-15(17)8-2-1-5-14(15)12-22(20,21)18-9-3-4-13(6-10-18)7-11-19/h13-14,19H,1-12H2
InChIKeySOCXVJVKFYSRBX-UHFFFAOYSA-N
MW339.45 g/mol
LogP2.63
Rot. Bonds5

About 2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol

2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol (PubChem CID 136548377) has the molecular formula C15H27F2NO3S and a molecular weight of 339.45 g/mol. Its IUPAC name is 2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol
PubChem CID136548377
Molecular FormulaC15H27F2NO3S
Molecular Weight339.45 g/mol
Exact Mass339.17
IUPAC Name2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol
SMILESO=S(=O)(CC1CCCCC1(F)F)N1CCCC(CCO)CC1
InChIInChI=1S/C15H27F2NO3S/c16-15(17)8-2-1-5-14(15)12-22(20,21)18-9-3-4-13(6-10-18)7-11-19/h13-14,19H,1-12H2
InChIKeySOCXVJVKFYSRBX-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol?
The IUPAC name of 2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol (CID 136548377) is 2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol.
What is the SMILES notation for 2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol?
The canonical SMILES for 2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol is O=S(=O)(CC1CCCCC1(F)F)N1CCCC(CCO)CC1.
What is the InChIKey of 2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol?
The InChIKey is SOCXVJVKFYSRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2NO3S/c16-15(17)8-2-1-5-14(15)12-22(20,21)18-9-3-4-13(6-10-18)7-11-19/h13-14,19H,1-12H2.
What are the key properties of 2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol?
2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol has a molecular weight of 339.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol is sourced from PubChem (CID 136548377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).