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

C10H7F3O2 — CID 131886234

IUPACmethyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)c(F)c1F
InChIInChI=1S/C10H7F3O2/c1-15-8(14)5-3-6-2-4-7(11)10(13)9(6)12/h2-5H,1H3/b5-3+
InChIKeyXUXQHGFOPVQMQQ-HWKANZROSA-N
MW216.16 g/mol
LogP2.29
Rot. Bonds2

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

methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate (PubChem CID 131886234) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
PubChem CID131886234
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Namemethyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)c(F)c1F
InChIInChI=1S/C10H7F3O2/c1-15-8(14)5-3-6-2-4-7(11)10(13)9(6)12/h2-5H,1H3/b5-3+
InChIKeyXUXQHGFOPVQMQQ-HWKANZROSA-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_2', '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 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-(5-ethyl-2-fluorophenyl)prop-2-enoate
CID 89360118
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479163
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 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl 3-(2-amino-3-fluorophenyl)prop-2-enoate
CID 85435170
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate (CID 131886234) is methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(F)c(F)c1F.
What is the InChIKey of methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate?
The InChIKey is XUXQHGFOPVQMQQ-HWKANZROSA-N. The full InChI is InChI=1S/C10H7F3O2/c1-15-8(14)5-3-6-2-4-7(11)10(13)9(6)12/h2-5H,1H3/b5-3+.
What are the key properties of methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate?
methyl (E)-3-(2,3,4-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 (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 131886234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).