phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate

C10H5Cl2F3O2 — CID 154352337

IUPACphenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate
SMILESO=C(Oc1ccccc1)C(Cl)=C(Cl)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3O2/c11-7(8(12)10(13,14)15)9(16)17-6-4-2-1-3-5-6/h1-5H
InChIKeyIYJNLCFVUSQEEC-UHFFFAOYSA-N
MW285.05 g/mol
LogP3.84
Rot. Bonds2

About phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate

phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate (PubChem CID 154352337) has the molecular formula C10H5Cl2F3O2 and a molecular weight of 285.05 g/mol. Its IUPAC name is phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Namephenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate
PubChem CID154352337
Molecular FormulaC10H5Cl2F3O2
Molecular Weight285.05 g/mol
Exact Mass283.96
IUPAC Namephenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate
SMILESO=C(Oc1ccccc1)C(Cl)=C(Cl)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3O2/c11-7(8(12)10(13,14)15)9(16)17-6-4-2-1-3-5-6/h1-5H
InChIKeyIYJNLCFVUSQEEC-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.05
LogP ≤ 53.84
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate?
The IUPAC name of phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate (CID 154352337) is phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate is O=C(Oc1ccccc1)C(Cl)=C(Cl)C(F)(F)F.
What is the InChIKey of phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate?
The InChIKey is IYJNLCFVUSQEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F3O2/c11-7(8(12)10(13,14)15)9(16)17-6-4-2-1-3-5-6/h1-5H.
What are the key properties of phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate?
phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate has a molecular weight of 285.05 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,3-dichloro-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 154352337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).