methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate

C11H11F4NO2 — CID 171249573

IUPACmethyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H11F4NO2/c1-18-10(17)5-9(16)7-4-6(11(13,14)15)2-3-8(7)12/h2-4,9H,5,16H2,1H3/t9-/m1/s1
InChIKeyPTAIDASGVRVGAB-SECBINFHSA-N
MW265.21 g/mol
LogP2.41
Rot. Bonds3

About methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate

methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 171249573) has the molecular formula C11H11F4NO2 and a molecular weight of 265.21 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate
PubChem CID171249573
Molecular FormulaC11H11F4NO2
Molecular Weight265.21 g/mol
Exact Mass265.07
IUPAC Namemethyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H11F4NO2/c1-18-10(17)5-9(16)7-4-6(11(13,14)15)2-3-8(7)12/h2-4,9H,5,16H2,1H3/t9-/m1/s1
InChIKeyPTAIDASGVRVGAB-SECBINFHSA-N
XLogP2.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
CID 171254727
methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171249314
methyl 3-amino-3-(2-fluoro-5-methylphenyl)propanoate
CID 103846565
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84703787
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate (CID 171249573) is methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@@H](N)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is PTAIDASGVRVGAB-SECBINFHSA-N. The full InChI is InChI=1S/C11H11F4NO2/c1-18-10(17)5-9(16)7-4-6(11(13,14)15)2-3-8(7)12/h2-4,9H,5,16H2,1H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate?
methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 265.21 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171249573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).