(Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid

C12H12F3NO3 — CID 103233513

IUPAC(Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-8(6-11(17)18)7-16-9-4-2-3-5-10(9)19-12(13,14)15/h2-6,16H,7H2,1H3,(H,17,18)/b8-6-
InChIKeyKCYSGADUWPZEJQ-VURMDHGXSA-N
MW275.23 g/mol
LogP3.03
Rot. Bonds5

About (Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid

(Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid (PubChem CID 103233513) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is (Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid
PubChem CID103233513
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name(Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-8(6-11(17)18)7-16-9-4-2-3-5-10(9)19-12(13,14)15/h2-6,16H,7H2,1H3,(H,17,18)/b8-6-
InChIKeyKCYSGADUWPZEJQ-VURMDHGXSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(trifluoromethoxy)anilino]acetate
CID 28577783
(E)-4-[2-(2-methoxyethyl)anilino]-3-methylbut-2-enoic acid
CID 103268799
N-(2-bromoprop-2-enyl)-2-(trifluoromethoxy)aniline
CID 60874127
2-[2-(trifluoromethoxy)anilino]butanoic acid
CID 64668144
N-(2-ethylphenyl)-2-[2-(trifluoromethoxy)anilino]acetamide
CID 30644748
N-(cyclopropylmethyl)-2-[2-(trifluoromethoxy)anilino]acetamide
CID 28577768
6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 43529543
methyl 4-[[2-[2-(trifluoromethoxy)anilino]acetyl]amino]benzoate
CID 30644453
N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethoxy)anilino]acetamide
CID 30644517
2-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 103233518
(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid
CID 103250830
1,1,1-trifluoro-3-[2-(trifluoromethoxy)anilino]propan-2-ol
CID 22675955

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid (CID 103233513) is (Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid is C/C(=C/C(=O)O)CNc1ccccc1OC(F)(F)F.
What is the InChIKey of (Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid?
The InChIKey is KCYSGADUWPZEJQ-VURMDHGXSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-8(6-11(17)18)7-16-9-4-2-3-5-10(9)19-12(13,14)15/h2-6,16H,7H2,1H3,(H,17,18)/b8-6-.
What are the key properties of (Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid?
(Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid has a molecular weight of 275.23 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-[2-(trifluoromethoxy)anilino]but-2-enoic acid is sourced from PubChem (CID 103233513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).