2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate

C9H4Cl2F4O2 — CID 22149753

IUPAC2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate
SMILESO=C(OCC(F)(F)F)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C9H4Cl2F4O2/c10-5-2-6(11)7(12)1-4(5)8(16)17-3-9(13,14)15/h1-2H,3H2
InChIKeyDJRFERXXJFEJBI-UHFFFAOYSA-N
MW291.03 g/mol
LogP3.85
Rot. Bonds2

About 2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate

2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate (PubChem CID 22149753) has the molecular formula C9H4Cl2F4O2 and a molecular weight of 291.03 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate
PubChem CID22149753
Molecular FormulaC9H4Cl2F4O2
Molecular Weight291.03 g/mol
Exact Mass289.95
IUPAC Name2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate
SMILESO=C(OCC(F)(F)F)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C9H4Cl2F4O2/c10-5-2-6(11)7(12)1-4(5)8(16)17-3-9(13,14)15/h1-2H,3H2
InChIKeyDJRFERXXJFEJBI-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.03
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

acetyl 2,4-dichloro-5-fluorobenzoate
CID 134687762
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
2,2,2-trifluoroethyl 2,4-difluorobenzoate
CID 22149746
3-(2,4-dichloro-5-fluorobenzoyl)oxy-3-oxopropanoic acid
CID 154161826
(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate
CID 8648674
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650177
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
sodium 2,4-dichloro-5-fluorobenzoate
CID 154641666
2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate
CID 61490469
2,4-dichloro-5-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103857427
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8653025

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate (CID 22149753) is 2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate is O=C(OCC(F)(F)F)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate?
The InChIKey is DJRFERXXJFEJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F4O2/c10-5-2-6(11)7(12)1-4(5)8(16)17-3-9(13,14)15/h1-2H,3H2.
What are the key properties of 2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate?
2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate has a molecular weight of 291.03 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 22149753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).