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

C12H15ClF3NO3S — CID 83167957

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCOCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO3S/c1-21(18,19)11-4-2-3-10(13)9(11)7-17-5-6-20-8-12(14,15)16/h2-4,17H,5-8H2,1H3
InChIKeySKYAOMKBDOEEQD-UHFFFAOYSA-N
MW345.77 g/mol
LogP2.41
Rot. Bonds7

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

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 83167957) has the molecular formula C12H15ClF3NO3S and a molecular weight of 345.77 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID83167957
Molecular FormulaC12H15ClF3NO3S
Molecular Weight345.77 g/mol
Exact Mass345.04
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCCOCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO3S/c1-21(18,19)11-4-2-3-10(13)9(11)7-17-5-6-20-8-12(14,15)16/h2-4,17H,5-8H2,1H3
InChIKeySKYAOMKBDOEEQD-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 52.41
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 N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 83167957) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is CS(=O)(=O)c1cccc(Cl)c1CNCCOCC(F)(F)F.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is SKYAOMKBDOEEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO3S/c1-21(18,19)11-4-2-3-10(13)9(11)7-17-5-6-20-8-12(14,15)16/h2-4,17H,5-8H2,1H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 345.77 g/mol, XLogP of 2.41, 7 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-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 83167957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).