methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate

C10H7F3O2 — CID 131865158

IUPACmethyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H7F3O2/c1-15-10(14)3-2-6-4-8(12)9(13)5-7(6)11/h2-5H,1H3
InChIKeyAHJOXCCWHQXOFZ-UHFFFAOYSA-N
MW216.16 g/mol
LogP2.29
Rot. Bonds2

About methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate

methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate (PubChem CID 131865158) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
PubChem CID131865158
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Namemethyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H7F3O2/c1-15-10(14)3-2-6-4-8(12)9(13)5-7(6)11/h2-5H,1H3
InChIKeyAHJOXCCWHQXOFZ-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
CID 89360118
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
(E)-3-(2,4,5-trifluorophenyl)prop-2-enoyl chloride
CID 124928298

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate (CID 131865158) is methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate is COC(=O)C=Cc1cc(F)c(F)cc1F.
What is the InChIKey of methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate?
The InChIKey is AHJOXCCWHQXOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O2/c1-15-10(14)3-2-6-4-8(12)9(13)5-7(6)11/h2-5H,1H3.
What are the key properties of methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate?
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate has a molecular weight of 216.16 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 131865158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).