methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate

C12H14F3NO3 — CID 138985988

IUPACmethyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-18-11(17)10(16)6-8-3-2-4-9(5-8)19-7-12(13,14)15/h2-5,10H,6-7,16H2,1H3
InChIKeyRTEBBBMBGBBNAO-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.67
Rot. Bonds5

About methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate

methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate (PubChem CID 138985988) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
PubChem CID138985988
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-18-11(17)10(16)6-8-3-2-4-9(5-8)19-7-12(13,14)15/h2-5,10H,6-7,16H2,1H3
InChIKeyRTEBBBMBGBBNAO-UHFFFAOYSA-N
XLogP1.67
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413
methyl 2-amino-3-(3-pentoxyphenyl)propanoate
CID 170883873
1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
CID 54929405
methyl 2-amino-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22624503
(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120511530
methyl 2-amino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]propanoate;hydrochloride
CID 68667398
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
1-(methylsulfanylmethyl)-3-(2,2,2-trifluoroethoxy)benzene
CID 146722798
(2S)-2-amino-N-[3-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 119291435
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
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CID 69315585

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate (CID 138985988) is methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate is COC(=O)C(N)Cc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate?
The InChIKey is RTEBBBMBGBBNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-18-11(17)10(16)6-8-3-2-4-9(5-8)19-7-12(13,14)15/h2-5,10H,6-7,16H2,1H3.
What are the key properties of methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate?
methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate has a molecular weight of 277.24 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate is sourced from PubChem (CID 138985988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).