methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate

C19H19F6NO3 — CID 71660600

IUPACmethyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate
SMILESC[NH2+]CCC(Oc1ccc(C(F)(F)[18F])cc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H18F3NO.C2HF3O2/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;3-2(4,5)1(6)7/h2-10,16,21H,11-12H2,1H3;(H,6,7)/i18-1;
InChIKeyFOHRQEOLPRZBEB-KHWOVALVSA-N
MW422.36 g/mol
LogP2.71
Rot. Bonds6

About methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate

methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate (PubChem CID 71660600) has the molecular formula C19H19F6NO3 and a molecular weight of 422.36 g/mol. Its IUPAC name is methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate
PubChem CID71660600
Molecular FormulaC19H19F6NO3
Molecular Weight422.36 g/mol
Exact Mass422.13
IUPAC Namemethyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate
SMILESC[NH2+]CCC(Oc1ccc(C(F)(F)[18F])cc1)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H18F3NO.C2HF3O2/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;3-2(4,5)1(6)7/h2-10,16,21H,11-12H2,1H3;(H,6,7)/i18-1;
InChIKeyFOHRQEOLPRZBEB-KHWOVALVSA-N
XLogP2.71
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate (CID 71660600) is methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate is C[NH2+]CCC(Oc1ccc(C(F)(F)[18F])cc1)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is FOHRQEOLPRZBEB-KHWOVALVSA-N. The full InChI is InChI=1S/C17H18F3NO.C2HF3O2/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;3-2(4,5)1(6)7/h2-10,16,21H,11-12H2,1H3;(H,6,7)/i18-1;.
What are the key properties of methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate?
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 422.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 71660600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).