methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate

C19H19F4NO4 — CID 22261714

IUPACmethyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C(N)Cc2cccc(OC(F)(F)C(F)F)c2)cc1
InChIInChI=1S/C19H19F4NO4/c1-27-17(26)13-7-5-12(6-8-13)16(25)15(24)10-11-3-2-4-14(9-11)28-19(22,23)18(20)21/h2-9,15-16,18,25H,10,24H2,1H3
InChIKeyQJZHDBPKHKKCIA-UHFFFAOYSA-N
MW401.36 g/mol
LogP3.31
Rot. Bonds8

About methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate

methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate (PubChem CID 22261714) has the molecular formula C19H19F4NO4 and a molecular weight of 401.36 g/mol. Its IUPAC name is methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate
PubChem CID22261714
Molecular FormulaC19H19F4NO4
Molecular Weight401.36 g/mol
Exact Mass401.13
IUPAC Namemethyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C(N)Cc2cccc(OC(F)(F)C(F)F)c2)cc1
InChIInChI=1S/C19H19F4NO4/c1-27-17(26)13-7-5-12(6-8-13)16(25)15(24)10-11-3-2-4-14(9-11)28-19(22,23)18(20)21/h2-9,15-16,18,25H,10,24H2,1H3
InChIKeyQJZHDBPKHKKCIA-UHFFFAOYSA-N
XLogP3.31
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate with MolForge

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Related Compounds

methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate
CID 86593292
2-amino-1-(2-fluoro-4-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol
CID 22261630
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 171208633
methyl (2R)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate;hydrochloride
CID 171228220
(2R)-1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
CID 11955347
[1-hydroxy-1-(4-pyridin-3-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid
CID 22261831
benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate
CID 101113286
methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104840
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 18407225
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
CID 22261415
(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 176511229

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate?
The IUPAC name of methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate (CID 22261714) is methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate?
The canonical SMILES for methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate is COC(=O)c1ccc(C(O)C(N)Cc2cccc(OC(F)(F)C(F)F)c2)cc1.
What is the InChIKey of methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate?
The InChIKey is QJZHDBPKHKKCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO4/c1-27-17(26)13-7-5-12(6-8-13)16(25)15(24)10-11-3-2-4-14(9-11)28-19(22,23)18(20)21/h2-9,15-16,18,25H,10,24H2,1H3.
What are the key properties of methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate?
methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate has a molecular weight of 401.36 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate is sourced from PubChem (CID 22261714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).