3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid

C11H9F3O3 — CID 131869157

IUPAC3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCOc1cccc(C(F)(F)F)c1C=CC(=O)O
InChIInChI=1S/C11H9F3O3/c1-17-9-4-2-3-8(11(12,13)14)7(9)5-6-10(15)16/h2-6H,1H3,(H,15,16)
InChIKeyMOVVQMFGHMJDAS-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.81
Rot. Bonds3

About 3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid

3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 131869157) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID131869157
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCOc1cccc(C(F)(F)F)c1C=CC(=O)O
InChIInChI=1S/C11H9F3O3/c1-17-9-4-2-3-8(11(12,13)14)7(9)5-6-10(15)16/h2-6H,1H3,(H,15,16)
InChIKeyMOVVQMFGHMJDAS-UHFFFAOYSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642
(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869163
(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621672
(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650038
3-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170837348
methyl 3-[2-methyl-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 70266243
(E)-3-(2,6-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 126241968
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049
(E)-3-(2,3-dichloro-6-methoxyphenyl)prop-2-enoic acid
CID 171009257

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 131869157) is 3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid is COc1cccc(C(F)(F)F)c1C=CC(=O)O.
What is the InChIKey of 3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is MOVVQMFGHMJDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-17-9-4-2-3-8(11(12,13)14)7(9)5-6-10(15)16/h2-6H,1H3,(H,15,16).
What are the key properties of 3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid?
3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 246.18 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 131869157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).