(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid

C12H11BrF3NO3 — CID 107336587

IUPAC(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1ccc(OC(F)(F)F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H11BrF3NO3/c1-7(11(18)19)4-5-17-8-2-3-10(9(13)6-8)20-12(14,15)16/h2-4,6,17H,5H2,1H3,(H,18,19)/b7-4-
InChIKeyOWDQQPBQZJCNHE-DAXSKMNVSA-N
MW354.12 g/mol
LogP3.79
Rot. Bonds5

About (Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid

(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid (PubChem CID 107336587) has the molecular formula C12H11BrF3NO3 and a molecular weight of 354.12 g/mol. Its IUPAC name is (Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
PubChem CID107336587
Molecular FormulaC12H11BrF3NO3
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1ccc(OC(F)(F)F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H11BrF3NO3/c1-7(11(18)19)4-5-17-8-2-3-10(9(13)6-8)20-12(14,15)16/h2-4,6,17H,5H2,1H3,(H,18,19)/b7-4-
InChIKeyOWDQQPBQZJCNHE-DAXSKMNVSA-N
XLogP3.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196
2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
CID 107336597
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-(cyanomethyl)acetamide
CID 107336169
3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
CID 107336219
(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 107335805
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid (CID 107336587) is (Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid is C/C(=C/CNc1ccc(OC(F)(F)F)c(Br)c1)C(=O)O.
What is the InChIKey of (Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid?
The InChIKey is OWDQQPBQZJCNHE-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H11BrF3NO3/c1-7(11(18)19)4-5-17-8-2-3-10(9(13)6-8)20-12(14,15)16/h2-4,6,17H,5H2,1H3,(H,18,19)/b7-4-.
What are the key properties of (Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid?
(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid has a molecular weight of 354.12 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 107336587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).