methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate

C12H11F3O3 — CID 169479615

IUPACmethyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)cc1CO
InChIInChI=1S/C12H11F3O3/c1-18-11(17)5-3-8-2-4-10(12(13,14)15)6-9(8)7-16/h2-6,16H,7H2,1H3
InChIKeyKWSDNMLZDBFGOS-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.38
Rot. Bonds3

About methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate

methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 169479615) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID169479615
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Namemethyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(F)(F)F)cc1CO
InChIInChI=1S/C12H11F3O3/c1-18-11(17)5-3-8-2-4-10(12(13,14)15)6-9(8)7-16/h2-6,16H,7H2,1H3
InChIKeyKWSDNMLZDBFGOS-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.38
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

methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 168594620
methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169355223
[2-(3-bromoprop-1-enyl)-5-(trifluoromethyl)phenyl]methanol
CID 169476264
[2-(2-diethoxyphosphorylethenyl)-5-(trifluoromethyl)phenyl]methanol
CID 54304124
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl 3-[4-methyl-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 90755043
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate (CID 169479615) is methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C(F)(F)F)cc1CO.
What is the InChIKey of methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is KWSDNMLZDBFGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-18-11(17)5-3-8-2-4-10(12(13,14)15)6-9(8)7-16/h2-6,16H,7H2,1H3.
What are the key properties of methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate?
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 260.21 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 169479615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).