[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C19H17ClF3NO5 — CID 13325088

IUPAC[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCNC(=O)CCl
InChIInChI=1S/C19H17ClF3NO5/c1-12(18(26)27-11-24-17(25)10-20)28-14-6-8-16(9-7-14)29-15-4-2-13(3-5-15)19(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,25)
InChIKeyZWEMYWCJRPEBJY-UHFFFAOYSA-N
MW431.79 g/mol
LogP4.12
Rot. Bonds8

About [(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate

[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 13325088) has the molecular formula C19H17ClF3NO5 and a molecular weight of 431.79 g/mol. Its IUPAC name is [(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

Compound Name[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
PubChem CID13325088
Molecular FormulaC19H17ClF3NO5
Molecular Weight431.79 g/mol
Exact Mass431.07
IUPAC Name[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCNC(=O)CCl
InChIInChI=1S/C19H17ClF3NO5/c1-12(18(26)27-11-24-17(25)10-20)28-14-6-8-16(9-7-14)29-15-4-2-13(3-5-15)19(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,25)
InChIKeyZWEMYWCJRPEBJY-UHFFFAOYSA-N
XLogP4.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroacetyl)oxyethynyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 158004558
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanethioic S-acid
CID 20555453
methyl (4R)-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 13472766
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
(cyclopentylideneamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12852253
(cyclohepten-1-ylamino)oxymethyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 57017960
ethyl (4R)-2-acetyl-3-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoate
CID 54009826
N-(2,2,2-trichloroethylideneamino)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 54337404

Frequently Asked Questions

What is the IUPAC name of [(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The IUPAC name of [(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 13325088) is [(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate.
What is the SMILES notation for [(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The canonical SMILES for [(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)OCNC(=O)CCl.
What is the InChIKey of [(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
The InChIKey is ZWEMYWCJRPEBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO5/c1-12(18(26)27-11-24-17(25)10-20)28-14-6-8-16(9-7-14)29-15-4-2-13(3-5-15)19(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,25).
What are the key properties of [(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate?
[(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 431.79 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloroacetyl)amino]methyl 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 13325088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).