ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate

C11H9F3O2 — CID 169480214

IUPACethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(F)ccc(F)c1F
InChIInChI=1S/C11H9F3O2/c1-2-16-10(15)6-3-7-8(12)4-5-9(13)11(7)14/h3-6H,2H2,1H3
InChIKeyBNWKPHQRRMQSTI-UHFFFAOYSA-N
MW230.18 g/mol
LogP2.68
Rot. Bonds3

About ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate

ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate (PubChem CID 169480214) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
PubChem CID169480214
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Nameethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(F)ccc(F)c1F
InChIInChI=1S/C11H9F3O2/c1-2-16-10(15)6-3-7-8(12)4-5-9(13)11(7)14/h3-6H,2H2,1H3
InChIKeyBNWKPHQRRMQSTI-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 52.68
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

ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
ethyl (Z)-3-(2,3,5,6-tetrafluoro-4-methylphenyl)prop-2-enoate
CID 59021300
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 91155486
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
ethyl (E)-3-(2-fluoro-6-nitrophenyl)prop-2-enoate
CID 163353636
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
(E)-3-(2,3,6-trifluorophenyl)prop-2-enoyl chloride
CID 146639805
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate (CID 169480214) is ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate is CCOC(=O)C=Cc1c(F)ccc(F)c1F.
What is the InChIKey of ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate?
The InChIKey is BNWKPHQRRMQSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-2-16-10(15)6-3-7-8(12)4-5-9(13)11(7)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate?
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate has a molecular weight of 230.18 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate is sourced from PubChem (CID 169480214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).