N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine

C13H17F2NO4S — CID 104577336

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2ccc(S(=O)(=O)C(F)F)cc2)CO1
InChIInChI=1S/C13H17F2NO4S/c1-13(2)19-7-10(8-20-13)16-9-3-5-11(6-4-9)21(17,18)12(14)15/h3-6,10,12,16H,7-8H2,1-2H3
InChIKeyICOLYFYNIOQBNC-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.25
Rot. Bonds4

About N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine

N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 104577336) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID104577336
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC1(C)OCC(Nc2ccc(S(=O)(=O)C(F)F)cc2)CO1
InChIInChI=1S/C13H17F2NO4S/c1-13(2)19-7-10(8-20-13)16-9-3-5-11(6-4-9)21(17,18)12(14)15/h3-6,10,12,16H,7-8H2,1-2H3
InChIKeyICOLYFYNIOQBNC-UHFFFAOYSA-N
XLogP2.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine (CID 104577336) is N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine is CC1(C)OCC(Nc2ccc(S(=O)(=O)C(F)F)cc2)CO1.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is ICOLYFYNIOQBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-13(2)19-7-10(8-20-13)16-9-3-5-11(6-4-9)21(17,18)12(14)15/h3-6,10,12,16H,7-8H2,1-2H3.
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine?
N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 321.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 104577336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).