methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate

C12H12F3NO2 — CID 170501510

IUPACmethyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate
SMILESCOC(=O)CC=Cc1cc(N)ccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)4-2-3-8-7-9(16)5-6-10(8)12(13,14)15/h2-3,5-7H,4,16H2,1H3
InChIKeyBLMPADRIUHKEOA-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.86
Rot. Bonds3

About methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate

methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate (PubChem CID 170501510) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate
PubChem CID170501510
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Namemethyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate
SMILESCOC(=O)CC=Cc1cc(N)ccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)4-2-3-8-7-9(16)5-6-10(8)12(13,14)15/h2-3,5-7H,4,16H2,1H3
InChIKeyBLMPADRIUHKEOA-UHFFFAOYSA-N
XLogP2.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromoprop-1-enyl)-4-(trifluoromethyl)aniline
CID 169476062
ethyl 4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enoate
CID 170796626
methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate
CID 170501385
3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal
CID 169459602
methyl 2-[4-amino-2-(trifluoromethyl)anilino]acetate
CID 54935472
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate
CID 165430996
methyl 4-(2-amino-5-cyanophenyl)but-3-enoate
CID 170500841
methyl 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975
methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate
CID 170501540
methyl 2-[3-ethenyl-4-(trifluoromethyl)phenyl]acetate
CID 58973601
4-(5-amino-2-fluorophenyl)but-3-enamide
CID 170797575

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate?
The IUPAC name of methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate (CID 170501510) is methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate.
What is the SMILES notation for methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate?
The canonical SMILES for methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate is COC(=O)CC=Cc1cc(N)ccc1C(F)(F)F.
What is the InChIKey of methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate?
The InChIKey is BLMPADRIUHKEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-18-11(17)4-2-3-8-7-9(16)5-6-10(8)12(13,14)15/h2-3,5-7H,4,16H2,1H3.
What are the key properties of methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate?
methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate has a molecular weight of 259.23 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-amino-2-(trifluoromethyl)phenyl]but-3-enoate is sourced from PubChem (CID 170501510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).