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

C11H12F4N2O2 — CID 114242293

IUPACmethyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(CN)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H12F4N2O2/c1-19-10(18)9(5-16)17-8-4-6(11(13,14)15)2-3-7(8)12/h2-4,9,17H,5,16H2,1H3
InChIKeySMHWSTAQIWQUPA-UHFFFAOYSA-N
MW280.22 g/mol
LogP1.76
Rot. Bonds4

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

methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate (PubChem CID 114242293) has the molecular formula C11H12F4N2O2 and a molecular weight of 280.22 g/mol. Its IUPAC name is methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
PubChem CID114242293
Molecular FormulaC11H12F4N2O2
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC Namemethyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(CN)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H12F4N2O2/c1-19-10(18)9(5-16)17-8-4-6(11(13,14)15)2-3-7(8)12/h2-4,9,17H,5,16H2,1H3
InChIKeySMHWSTAQIWQUPA-UHFFFAOYSA-N
XLogP1.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 63036312
methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 107303971
2-fluoro-N-(1-methoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 55144774
5-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82010864
2-[2-fluoro-5-(trifluoromethyl)anilino]-N-propylpropanamide
CID 63037185
tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891
2-(aminomethyl)-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 63036682
N-(2,6-dimethylheptan-4-yl)-2-fluoro-5-(trifluoromethyl)aniline
CID 63462426
(2S)-2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119279745
2-amino-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 79814613
methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864579
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate (CID 114242293) is methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate is COC(=O)C(CN)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate?
The InChIKey is SMHWSTAQIWQUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2/c1-19-10(18)9(5-16)17-8-4-6(11(13,14)15)2-3-7(8)12/h2-4,9,17H,5,16H2,1H3.
What are the key properties of methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate?
methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate has a molecular weight of 280.22 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 114242293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).