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

C12H11BrF3NO2 — CID 103239531

IUPAC(Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H11BrF3NO2/c1-7(11(18)19)4-5-17-10-3-2-8(13)6-9(10)12(14,15)16/h2-4,6,17H,5H2,1H3,(H,18,19)/b7-4-
InChIKeySXFXFTAZWNGOJL-DAXSKMNVSA-N
MW338.12 g/mol
LogP3.91
Rot. Bonds4

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

(Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid (PubChem CID 103239531) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is (Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid
PubChem CID103239531
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Name(Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H11BrF3NO2/c1-7(11(18)19)4-5-17-10-3-2-8(13)6-9(10)12(14,15)16/h2-4,6,17H,5H2,1H3,(H,18,19)/b7-4-
InChIKeySXFXFTAZWNGOJL-DAXSKMNVSA-N
XLogP3.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
2-[[2-[4-bromo-2-(trifluoromethyl)anilino]acetyl]amino]acetic acid
CID 65484378
3-[4-bromo-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
CID 65484776
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanamide
CID 60790963
3-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3-trimethylbutanamide
CID 65264263
(Z)-2-methyl-4-(2,4,5-trifluoroanilino)but-2-enoic acid
CID 103249547
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid (CID 103239531) is (Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid is C/C(=C/CNc1ccc(Br)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of (Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid?
The InChIKey is SXFXFTAZWNGOJL-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H11BrF3NO2/c1-7(11(18)19)4-5-17-10-3-2-8(13)6-9(10)12(14,15)16/h2-4,6,17H,5H2,1H3,(H,18,19)/b7-4-.
What are the key properties of (Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid?
(Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid has a molecular weight of 338.12 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103239531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).