methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate

C11H11F4NO2 — CID 79020632

IUPACmethyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F4NO2/c1-18-10(17)5-9(16)6-2-3-8(12)7(4-6)11(13,14)15/h2-4,9H,5,16H2,1H3/t9-/m1/s1
InChIKeyKYTZFINADGMAIU-SECBINFHSA-N
MW265.21 g/mol
LogP2.41
Rot. Bonds3

About methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate

methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 79020632) has the molecular formula C11H11F4NO2 and a molecular weight of 265.21 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
PubChem CID79020632
Molecular FormulaC11H11F4NO2
Molecular Weight265.21 g/mol
Exact Mass265.07
IUPAC Namemethyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H11F4NO2/c1-18-10(17)5-9(16)6-2-3-8(12)7(4-6)11(13,14)15/h2-4,9H,5,16H2,1H3/t9-/m1/s1
InChIKeyKYTZFINADGMAIU-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-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl (3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)propanoate;hydrochloride
CID 171241570
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 169493814
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate (CID 79020632) is methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@@H](N)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is KYTZFINADGMAIU-SECBINFHSA-N. The full InChI is InChI=1S/C11H11F4NO2/c1-18-10(17)5-9(16)6-2-3-8(12)7(4-6)11(13,14)15/h2-4,9H,5,16H2,1H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate?
methyl (3R)-3-amino-3-[4-fluoro-3-(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-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 79020632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).