methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C12H14F3NO3 — CID 2836787

IUPACmethyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-16(2)9-6-4-8(5-7-9)11(18,10(17)19-3)12(13,14)15/h4-7,18H,1-3H3
InChIKeyRZGZILZYXDTSRZ-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.68
Rot. Bonds3

About methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 2836787) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID2836787
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-16(2)9-6-4-8(5-7-9)11(18,10(17)19-3)12(13,14)15/h4-7,18H,1-3H3
InChIKeyRZGZILZYXDTSRZ-UHFFFAOYSA-N
XLogP1.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 2836787) is methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)C(O)(c1ccc(N(C)C)cc1)C(F)(F)F.
What is the InChIKey of methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is RZGZILZYXDTSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-16(2)9-6-4-8(5-7-9)11(18,10(17)19-3)12(13,14)15/h4-7,18H,1-3H3.
What are the key properties of methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 277.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 2836787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).