1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine

C9H7Cl3F3NO — CID 82711097

IUPAC1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFC(F)(F)CONCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H7Cl3F3NO/c10-6-1-2-7(11)8(12)5(6)3-16-17-4-9(13,14)15/h1-2,16H,3-4H2
InChIKeyDBQHNCMGPNNELN-UHFFFAOYSA-N
MW308.51 g/mol
LogP4.23
Rot. Bonds4

About 1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 82711097) has the molecular formula C9H7Cl3F3NO and a molecular weight of 308.51 g/mol. Its IUPAC name is 1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID82711097
Molecular FormulaC9H7Cl3F3NO
Molecular Weight308.51 g/mol
Exact Mass306.95
IUPAC Name1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFC(F)(F)CONCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H7Cl3F3NO/c10-6-1-2-7(11)8(12)5(6)3-16-17-4-9(13,14)15/h1-2,16H,3-4H2
InChIKeyDBQHNCMGPNNELN-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 82711097) is 1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine is FC(F)(F)CONCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is DBQHNCMGPNNELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3F3NO/c10-6-1-2-7(11)8(12)5(6)3-16-17-4-9(13,14)15/h1-2,16H,3-4H2.
What are the key properties of 1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 308.51 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 82711097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).