N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine

C12H17F2NO3S — CID 55065165

IUPACN-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H17F2NO3S/c1-9(2)15-7-8-18-10-3-5-11(6-4-10)19(16,17)12(13)14/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyCYJXTZCCHLGBGZ-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.06
Rot. Bonds7

About N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine

N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine (PubChem CID 55065165) has the molecular formula C12H17F2NO3S and a molecular weight of 293.33 g/mol. Its IUPAC name is N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine
PubChem CID55065165
Molecular FormulaC12H17F2NO3S
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC NameN-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C12H17F2NO3S/c1-9(2)15-7-8-18-10-3-5-11(6-4-10)19(16,17)12(13)14/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyCYJXTZCCHLGBGZ-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine?
The IUPAC name of N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine (CID 55065165) is N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine is CC(C)NCCOc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine?
The InChIKey is CYJXTZCCHLGBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-9(2)15-7-8-18-10-3-5-11(6-4-10)19(16,17)12(13)14/h3-6,9,12,15H,7-8H2,1-2H3.
What are the key properties of N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine?
N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine has a molecular weight of 293.33 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethylsulfonyl)phenoxy]ethyl]propan-2-amine is sourced from PubChem (CID 55065165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).