[4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine

C11H15F2NO3S — CID 82004941

IUPAC[4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine
SMILESNCc1ccc(S(=O)(=O)CCOCC(F)F)cc1
InChIInChI=1S/C11H15F2NO3S/c12-11(13)8-17-5-6-18(15,16)10-3-1-9(7-14)2-4-10/h1-4,11H,5-8,14H2
InChIKeyAFQWBTOQIDLXBI-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.20
Rot. Bonds7

About [4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine

[4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine (PubChem CID 82004941) has the molecular formula C11H15F2NO3S and a molecular weight of 279.31 g/mol. Its IUPAC name is [4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine
PubChem CID82004941
Molecular FormulaC11H15F2NO3S
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Name[4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine
SMILESNCc1ccc(S(=O)(=O)CCOCC(F)F)cc1
InChIInChI=1S/C11H15F2NO3S/c12-11(13)8-17-5-6-18(15,16)10-3-1-9(7-14)2-4-10/h1-4,11H,5-8,14H2
InChIKeyAFQWBTOQIDLXBI-UHFFFAOYSA-N
XLogP1.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine?
The IUPAC name of [4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine (CID 82004941) is [4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine.
What is the SMILES notation for [4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine?
The canonical SMILES for [4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine is NCc1ccc(S(=O)(=O)CCOCC(F)F)cc1.
What is the InChIKey of [4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine?
The InChIKey is AFQWBTOQIDLXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3S/c12-11(13)8-17-5-6-18(15,16)10-3-1-9(7-14)2-4-10/h1-4,11H,5-8,14H2.
What are the key properties of [4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine?
[4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine has a molecular weight of 279.31 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2-difluoroethoxy)ethylsulfonyl]phenyl]methanamine is sourced from PubChem (CID 82004941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).