methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate

C11H11ClF3NO3 — CID 66941468

IUPACmethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3NO3/c1-19-10(18)8(17)4-5-2-6(11(13,14)15)9(16)7(12)3-5/h2-3,8,17H,4,16H2,1H3/t8-/m1/s1
InChIKeyUJRSKMWXILODLR-MRVPVSSYSA-N
MW297.66 g/mol
LogP2.02
Rot. Bonds3

About methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate

methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate (PubChem CID 66941468) has the molecular formula C11H11ClF3NO3 and a molecular weight of 297.66 g/mol. Its IUPAC name is methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate
PubChem CID66941468
Molecular FormulaC11H11ClF3NO3
Molecular Weight297.66 g/mol
Exact Mass297.04
IUPAC Namemethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate
SMILESCOC(=O)[C@H](O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3NO3/c1-19-10(18)8(17)4-5-2-6(11(13,14)15)9(16)7(12)3-5/h2-3,8,17H,4,16H2,1H3/t8-/m1/s1
InChIKeyUJRSKMWXILODLR-MRVPVSSYSA-N
XLogP2.02
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
The IUPAC name of methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate (CID 66941468) is methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
The canonical SMILES for methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate is COC(=O)[C@H](O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
The InChIKey is UJRSKMWXILODLR-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3/c1-19-10(18)8(17)4-5-2-6(11(13,14)15)9(16)7(12)3-5/h2-3,8,17H,4,16H2,1H3/t8-/m1/s1.
What are the key properties of methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate has a molecular weight of 297.66 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate is sourced from PubChem (CID 66941468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).