methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride

C20H22ClF4NO3 — CID 44522764

IUPACmethyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1F.Cl
InChIInChI=1S/C20H21F4NO3.ClH/c1-12(8-13-6-7-16(17(21)9-13)19(27)28-2)25-11-18(26)14-4-3-5-15(10-14)20(22,23)24;/h3-7,9-10,12,18,25-26H,8,11H2,1-2H3;1H
InChIKeyBCBDUTMCKHMOBN-UHFFFAOYSA-N
MW435.85 g/mol
LogP4.31
Rot. Bonds7

About methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride

methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride (PubChem CID 44522764) has the molecular formula C20H22ClF4NO3 and a molecular weight of 435.85 g/mol. Its IUPAC name is methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride
PubChem CID44522764
Molecular FormulaC20H22ClF4NO3
Molecular Weight435.85 g/mol
Exact Mass435.12
IUPAC Namemethyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1F.Cl
InChIInChI=1S/C20H21F4NO3.ClH/c1-12(8-13-6-7-16(17(21)9-13)19(27)28-2)25-11-18(26)14-4-3-5-15(10-14)20(22,23)24;/h3-7,9-10,12,18,25-26H,8,11H2,1-2H3;1H
InChIKeyBCBDUTMCKHMOBN-UHFFFAOYSA-N
XLogP4.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride (CID 44522764) is methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride is COC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1F.Cl.
What is the InChIKey of methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride?
The InChIKey is BCBDUTMCKHMOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO3.ClH/c1-12(8-13-6-7-16(17(21)9-13)19(27)28-2)25-11-18(26)14-4-3-5-15(10-14)20(22,23)24;/h3-7,9-10,12,18,25-26H,8,11H2,1-2H3;1H.
What are the key properties of methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride?
methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride has a molecular weight of 435.85 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride is sourced from PubChem (CID 44522764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).