1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine

C10H11ClF3NO3S — CID 83170922

IUPAC1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNOCC(F)(F)F
InChIInChI=1S/C10H11ClF3NO3S/c1-19(16,17)9-4-2-3-8(11)7(9)5-15-18-6-10(12,13)14/h2-4,15H,5-6H2,1H3
InChIKeyXOAJDAPCQGSNSR-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.33
Rot. Bonds5

About 1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 83170922) has the molecular formula C10H11ClF3NO3S and a molecular weight of 317.72 g/mol. Its IUPAC name is 1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID83170922
Molecular FormulaC10H11ClF3NO3S
Molecular Weight317.72 g/mol
Exact Mass317.01
IUPAC Name1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNOCC(F)(F)F
InChIInChI=1S/C10H11ClF3NO3S/c1-19(16,17)9-4-2-3-8(11)7(9)5-15-18-6-10(12,13)14/h2-4,15H,5-6H2,1H3
InChIKeyXOAJDAPCQGSNSR-UHFFFAOYSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 83170922) is 1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine is CS(=O)(=O)c1cccc(Cl)c1CNOCC(F)(F)F.
What is the InChIKey of 1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is XOAJDAPCQGSNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO3S/c1-19(16,17)9-4-2-3-8(11)7(9)5-15-18-6-10(12,13)14/h2-4,15H,5-6H2,1H3.
What are the key properties of 1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 317.72 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylsulfonylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 83170922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).