methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate

C10H7F3O2 — CID 102052525

IUPACmethyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(F)cc(F)cc1F
InChIInChI=1S/C10H7F3O2/c1-15-10(14)3-2-7-8(12)4-6(11)5-9(7)13/h2-5H,1H3/b3-2+
InChIKeyKINFUGVNYGHMRJ-NSCUHMNNSA-N
MW216.16 g/mol
LogP2.29
Rot. Bonds2

About methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate

methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate (PubChem CID 102052525) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
PubChem CID102052525
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Namemethyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(F)cc(F)cc1F
InChIInChI=1S/C10H7F3O2/c1-15-10(14)3-2-7-8(12)4-6(11)5-9(7)13/h2-5H,1H3/b3-2+
InChIKeyKINFUGVNYGHMRJ-NSCUHMNNSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
CID 169479857
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
4-(2,4,6-trifluorophenyl)but-3-en-2-one
CID 172817881
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
methyl (E)-3-(2-bromo-6-fluorophenyl)prop-2-enoate
CID 131239793
methyl (E)-3-(2-amino-6-fluorophenyl)prop-2-enoate
CID 69423141
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate (CID 102052525) is methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate is COC(=O)/C=C/c1c(F)cc(F)cc1F.
What is the InChIKey of methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate?
The InChIKey is KINFUGVNYGHMRJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H7F3O2/c1-15-10(14)3-2-7-8(12)4-6(11)5-9(7)13/h2-5H,1H3/b3-2+.
What are the key properties of methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate?
methyl (E)-3-(2,4,6-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-(2,4,6-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 102052525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).