methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate

C11H8F4O2 — CID 169479337

IUPACmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H8F4O2/c1-17-10(16)5-2-7-6-8(11(13,14)15)3-4-9(7)12/h2-6H,1H3
InChIKeyDBAYDQCMNNSTHO-UHFFFAOYSA-N
MW248.18 g/mol
LogP3.03
Rot. Bonds2

About methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate

methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 169479337) has the molecular formula C11H8F4O2 and a molecular weight of 248.18 g/mol. Its IUPAC name is methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID169479337
Molecular FormulaC11H8F4O2
Molecular Weight248.18 g/mol
Exact Mass248.05
IUPAC Namemethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H8F4O2/c1-17-10(16)5-2-7-6-8(11(13,14)15)3-4-9(7)12/h2-6H,1H3
InChIKeyDBAYDQCMNNSTHO-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
CID 89360118
methyl 3-[2-isocyanato-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169355223
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
methyl (E)-3-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 19261551
methyl 3-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 168594620

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate (CID 169479337) is methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)C=Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is DBAYDQCMNNSTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O2/c1-17-10(16)5-2-7-6-8(11(13,14)15)3-4-9(7)12/h2-6H,1H3.
What are the key properties of methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate?
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 248.18 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 169479337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).