ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate

C12H10F4O3 — CID 169481008

IUPACethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C12H10F4O3/c1-2-18-11(17)6-3-8-7-9(4-5-10(8)13)19-12(14,15)16/h3-7H,2H2,1H3
InChIKeyGVRSCTREGXOPDD-UHFFFAOYSA-N
MW278.20 g/mol
LogP3.30
Rot. Bonds4

About ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate

ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 169481008) has the molecular formula C12H10F4O3 and a molecular weight of 278.20 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID169481008
Molecular FormulaC12H10F4O3
Molecular Weight278.20 g/mol
Exact Mass278.06
IUPAC Nameethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C12H10F4O3/c1-2-18-11(17)6-3-8-7-9(4-5-10(8)13)19-12(14,15)16/h3-7H,2H2,1H3
InChIKeyGVRSCTREGXOPDD-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 90967171
ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate
CID 82580049
ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 54080322
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 169464324
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480968
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456007
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate (CID 169481008) is ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is GVRSCTREGXOPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O3/c1-2-18-11(17)6-3-8-7-9(4-5-10(8)13)19-12(14,15)16/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate?
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 278.20 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 169481008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).