2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine

C11H11Cl3F3NO — CID 62571874

IUPAC2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3F3NO/c1-6(4-18-5-11(15,16)17)19-10-3-8(13)7(12)2-9(10)14/h2-3,6,18H,4-5H2,1H3
InChIKeyBKUTZHDSSUQILT-UHFFFAOYSA-N
MW336.57 g/mol
LogP4.57
Rot. Bonds5

About 2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62571874) has the molecular formula C11H11Cl3F3NO and a molecular weight of 336.57 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62571874
Molecular FormulaC11H11Cl3F3NO
Molecular Weight336.57 g/mol
Exact Mass334.99
IUPAC Name2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl3F3NO/c1-6(4-18-5-11(15,16)17)19-10-3-8(13)7(12)2-9(10)14/h2-3,6,18H,4-5H2,1H3
InChIKeyBKUTZHDSSUQILT-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62571874) is 2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(CNCC(F)(F)F)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is BKUTZHDSSUQILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3F3NO/c1-6(4-18-5-11(15,16)17)19-10-3-8(13)7(12)2-9(10)14/h2-3,6,18H,4-5H2,1H3.
What are the key properties of 2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 336.57 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62571874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).