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

C12H11F3O4 — CID 113497364

IUPAC(Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid
SMILESC/C(=C/C(=O)O)COc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3O4/c1-8(6-11(16)17)7-18-9-2-4-10(5-3-9)19-12(13,14)15/h2-6H,7H2,1H3,(H,16,17)/b8-6-
InChIKeyROBONVLZHJBYEQ-VURMDHGXSA-N
MW276.21 g/mol
LogP2.99
Rot. Bonds5

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

(Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid (PubChem CID 113497364) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is (Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid
PubChem CID113497364
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name(Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid
SMILESC/C(=C/C(=O)O)COc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3O4/c1-8(6-11(16)17)7-18-9-2-4-10(5-3-9)19-12(13,14)15/h2-6H,7H2,1H3,(H,16,17)/b8-6-
InChIKeyROBONVLZHJBYEQ-VURMDHGXSA-N
XLogP2.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 63775215
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
4-(4-iodophenoxy)-3-methylbut-2-enoic acid
CID 77005580
3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid
CID 77005451
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
CID 77059520
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
2-[4-(trifluoromethoxy)phenoxy]acetohydrazide
CID 2777305
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
(Z)-4-[4-(trifluoromethoxy)phenyl]pent-3-en-2-one
CID 103970826
4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 77005489

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid (CID 113497364) is (Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid is C/C(=C/C(=O)O)COc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid?
The InChIKey is ROBONVLZHJBYEQ-VURMDHGXSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-8(6-11(16)17)7-18-9-2-4-10(5-3-9)19-12(13,14)15/h2-6H,7H2,1H3,(H,16,17)/b8-6-.
What are the key properties of (Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid?
(Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid has a molecular weight of 276.21 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid is sourced from PubChem (CID 113497364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).