2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

C11H11Cl3F3NO — CID 63487839

IUPAC2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESFC(F)(F)COCCCNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3F3NO/c12-7-4-8(13)10(9(14)5-7)18-2-1-3-19-6-11(15,16)17/h4-5,18H,1-3,6H2
InChIKeyARWRTPOVYBXBHK-UHFFFAOYSA-N
MW336.57 g/mol
LogP5.03
Rot. Bonds6

About 2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline

2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (PubChem CID 63487839) has the molecular formula C11H11Cl3F3NO and a molecular weight of 336.57 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
PubChem CID63487839
Molecular FormulaC11H11Cl3F3NO
Molecular Weight336.57 g/mol
Exact Mass334.99
IUPAC Name2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
SMILESFC(F)(F)COCCCNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3F3NO/c12-7-4-8(13)10(9(14)5-7)18-2-1-3-19-6-11(15,16)17/h4-5,18H,1-3,6H2
InChIKeyARWRTPOVYBXBHK-UHFFFAOYSA-N
XLogP5.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The IUPAC name of 2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline (CID 63487839) is 2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is FC(F)(F)COCCCNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
The InChIKey is ARWRTPOVYBXBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3F3NO/c12-7-4-8(13)10(9(14)5-7)18-2-1-3-19-6-11(15,16)17/h4-5,18H,1-3,6H2.
What are the key properties of 2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline?
2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline has a molecular weight of 336.57 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline is sourced from PubChem (CID 63487839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).