(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid

C12H11ClF3NO2 — CID 103250830

IUPAC(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11ClF3NO2/c1-7(4-11(18)19)6-17-10-3-2-8(5-9(10)13)12(14,15)16/h2-5,17H,6H2,1H3,(H,18,19)/b7-4-
InChIKeyQJKHSYIVYBXLJA-DAXSKMNVSA-N
MW293.67 g/mol
LogP3.80
Rot. Bonds4

About (Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid

(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid (PubChem CID 103250830) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is (Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid
PubChem CID103250830
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Name(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11ClF3NO2/c1-7(4-11(18)19)6-17-10-3-2-8(5-9(10)13)12(14,15)16/h2-5,17H,6H2,1H3,(H,18,19)/b7-4-
InChIKeyQJKHSYIVYBXLJA-DAXSKMNVSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.80
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

2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid
CID 103250837
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354
N-(2-acetylphenyl)-2-[2-chloro-4-(trifluoromethyl)anilino]acetamide
CID 55444935
2-[2-chloro-4-(trifluoromethyl)anilino]-1-piperidin-1-ylethanone
CID 60694052
(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid
CID 103233560
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]pentan-3-ol
CID 114493143
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 107445058
(Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid
CID 103235726
N-[(Z)-3-chloro-2-methylprop-2-enyl]-2-methyl-5-(trifluoromethyl)aniline
CID 106437871

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid (CID 103250830) is (Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid is C/C(=C/C(=O)O)CNc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid?
The InChIKey is QJKHSYIVYBXLJA-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c1-7(4-11(18)19)6-17-10-3-2-8(5-9(10)13)12(14,15)16/h2-5,17H,6H2,1H3,(H,18,19)/b7-4-.
What are the key properties of (Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid?
(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid has a molecular weight of 293.67 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103250830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).