N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine

C12H16ClF2NO3S — CID 103081018

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCOCC(F)F
InChIInChI=1S/C12H16ClF2NO3S/c1-20(17,18)11-4-2-3-10(13)9(11)7-16-5-6-19-8-12(14)15/h2-4,12,16H,5-8H2,1H3
InChIKeyKQAMAOLNSPJEQL-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.11
Rot. Bonds8

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine (PubChem CID 103081018) has the molecular formula C12H16ClF2NO3S and a molecular weight of 327.78 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
PubChem CID103081018
Molecular FormulaC12H16ClF2NO3S
Molecular Weight327.78 g/mol
Exact Mass327.05
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCOCC(F)F
InChIInChI=1S/C12H16ClF2NO3S/c1-20(17,18)11-4-2-3-10(13)9(11)7-16-5-6-19-8-12(14)15/h2-4,12,16H,5-8H2,1H3
InChIKeyKQAMAOLNSPJEQL-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.11
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

CID 61068855
CID 61068855
CID 63804396
CID 63804396
CID 63807166
CID 63807166
CID 63809495
CID 63809495
CID 80045524
CID 80045524
CID 83167957
CID 83167957
CID 83168220
CID 83168220
CID 83169055
CID 83169055
CID 83169057
CID 83169057
CID 83169298
CID 83169298
CID 83170213
CID 83170213
CID 83170370
CID 83170370

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine (CID 103081018) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine is CS(=O)(=O)c1cccc(Cl)c1CNCCOCC(F)F.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The InChIKey is KQAMAOLNSPJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO3S/c1-20(17,18)11-4-2-3-10(13)9(11)7-16-5-6-19-8-12(14)15/h2-4,12,16H,5-8H2,1H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine has a molecular weight of 327.78 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine is sourced from PubChem (CID 103081018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).