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

C12H13ClF3NO3 — CID 66941933

IUPACethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO3/c1-2-20-11(19)9(18)5-6-3-7(12(14,15)16)10(17)8(13)4-6/h3-4,9,18H,2,5,17H2,1H3/t9-/m1/s1
InChIKeyIEGSRUCVLNTKGY-SECBINFHSA-N
MW311.69 g/mol
LogP2.41
Rot. Bonds4

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

ethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate (PubChem CID 66941933) has the molecular formula C12H13ClF3NO3 and a molecular weight of 311.69 g/mol. Its IUPAC name is ethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate
PubChem CID66941933
Molecular FormulaC12H13ClF3NO3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Nameethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO3/c1-2-20-11(19)9(18)5-6-3-7(12(14,15)16)10(17)8(13)4-6/h3-4,9,18H,2,5,17H2,1H3/t9-/m1/s1
InChIKeyIEGSRUCVLNTKGY-SECBINFHSA-N
XLogP2.41
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.41
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 ethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate (CID 66941933) is ethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate is CCOC(=O)[C@H](O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of ethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
The InChIKey is IEGSRUCVLNTKGY-SECBINFHSA-N. The full InChI is InChI=1S/C12H13ClF3NO3/c1-2-20-11(19)9(18)5-6-3-7(12(14,15)16)10(17)8(13)4-6/h3-4,9,18H,2,5,17H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate?
ethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate has a molecular weight of 311.69 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxypropanoate is sourced from PubChem (CID 66941933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).