methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate

C12H14F3NO2 — CID 90894430

IUPACmethyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(N)C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-7(10(16)11(17)18-2)8-3-5-9(6-4-8)12(13,14)15/h3-7,10H,16H2,1-2H3
InChIKeyONUISLPNKMMCHX-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate

methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 90894430) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID90894430
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Namemethyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(N)C(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2/c1-7(10(16)11(17)18-2)8-3-5-9(6-4-8)12(13,14)15/h3-7,10H,16H2,1-2H3
InChIKeyONUISLPNKMMCHX-UHFFFAOYSA-N
XLogP2.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-3-(4-hydroxyphenyl)butanoate
CID 83909294
methyl (2S)-2-amino-2-[4-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 171211560
(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid;methyl 2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetate
CID 160817658
methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 66098530
(2R)-2-amino-2-[4-(trifluoromethyl)phenyl]acetamide
CID 86315213
(2S)-2-methoxy-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 97052451
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
1-[(2R)-3-methylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 70880900
methyl 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]butanoylamino]pentanoate
CID 60584177
[(2S)-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-2-aminopropanoate
CID 121463731
(2S)-2-amino-3,3-bis[4-(trifluoromethyl)phenyl]propanoic acid
CID 25107037
(1S,2R)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 129373286

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate (CID 90894430) is methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate is COC(=O)C(N)C(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is ONUISLPNKMMCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-7(10(16)11(17)18-2)8-3-5-9(6-4-8)12(13,14)15/h3-7,10H,16H2,1-2H3.
What are the key properties of methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate?
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 261.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 90894430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).