4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid

C12H11F3O3 — CID 170484378

IUPAC4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid
SMILESCOc1cc(C(F)(F)F)ccc1C=CCC(=O)O
InChIInChI=1S/C12H11F3O3/c1-18-10-7-9(12(13,14)15)6-5-8(10)3-2-4-11(16)17/h2-3,5-7H,4H2,1H3,(H,16,17)
InChIKeyXOEDVHDXTWRFRN-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.20
Rot. Bonds4

About 4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid

4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid (PubChem CID 170484378) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is 4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid
PubChem CID170484378
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid
SMILESCOc1cc(C(F)(F)F)ccc1C=CCC(=O)O
InChIInChI=1S/C12H11F3O3/c1-18-10-7-9(12(13,14)15)6-5-8(10)3-2-4-11(16)17/h2-3,5-7H,4H2,1H3,(H,16,17)
InChIKeyXOEDVHDXTWRFRN-UHFFFAOYSA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-[2-methoxy-4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 117333674
2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
CID 67165645
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-(4-ethoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170797046
3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169464681
4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid
CID 170484443
tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468751
[2-methoxy-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 82631409
3-[2-methoxy-5-(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine
CID 169474783
(E)-4-(5-tert-butyl-4-methoxy-2-methylphenyl)but-3-enoic acid
CID 82302728
2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170797045
4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enamide
CID 170799023

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid?
The IUPAC name of 4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid (CID 170484378) is 4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid.
What is the SMILES notation for 4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid?
The canonical SMILES for 4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid is COc1cc(C(F)(F)F)ccc1C=CCC(=O)O.
What is the InChIKey of 4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid?
The InChIKey is XOEDVHDXTWRFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-18-10-7-9(12(13,14)15)6-5-8(10)3-2-4-11(16)17/h2-3,5-7H,4H2,1H3,(H,16,17).
What are the key properties of 4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid?
4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid has a molecular weight of 260.21 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid is sourced from PubChem (CID 170484378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).