[2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate

C10H4Cl2F4O2 — CID 54181022

IUPAC[2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)Oc1c(Cl)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C10H4Cl2F4O2/c1-4(13)9(17)18-8-6(11)3-2-5(7(8)12)10(14,15)16/h2-3H,1H2
InChIKeyPBUHOLXWDXZEQO-UHFFFAOYSA-N
MW303.04 g/mol
LogP4.40
Rot. Bonds2

About [2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate

[2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate (PubChem CID 54181022) has the molecular formula C10H4Cl2F4O2 and a molecular weight of 303.04 g/mol. Its IUPAC name is [2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate
PubChem CID54181022
Molecular FormulaC10H4Cl2F4O2
Molecular Weight303.04 g/mol
Exact Mass301.95
IUPAC Name[2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)Oc1c(Cl)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C10H4Cl2F4O2/c1-4(13)9(17)18-8-6(11)3-2-5(7(8)12)10(14,15)16/h2-3H,1H2
InChIKeyPBUHOLXWDXZEQO-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.04
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate?
The IUPAC name of [2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate (CID 54181022) is [2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)Oc1c(Cl)ccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate?
The InChIKey is PBUHOLXWDXZEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2F4O2/c1-4(13)9(17)18-8-6(11)3-2-5(7(8)12)10(14,15)16/h2-3H,1H2.
What are the key properties of [2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate?
[2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate has a molecular weight of 303.04 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-3-(trifluoromethyl)phenyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 54181022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).