2,2,2-trifluoroethyl 2,4-difluorobenzoate

C9H5F5O2 — CID 22149746

IUPAC2,2,2-trifluoroethyl 2,4-difluorobenzoate
SMILESO=C(OCC(F)(F)F)c1ccc(F)cc1F
InChIInChI=1S/C9H5F5O2/c10-5-1-2-6(7(11)3-5)8(15)16-4-9(12,13)14/h1-3H,4H2
InChIKeyHVRZJSBCBXJKGS-UHFFFAOYSA-N
MW240.13 g/mol
LogP2.68
Rot. Bonds2

About 2,2,2-trifluoroethyl 2,4-difluorobenzoate

2,2,2-trifluoroethyl 2,4-difluorobenzoate (PubChem CID 22149746) has the molecular formula C9H5F5O2 and a molecular weight of 240.13 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,4-difluorobenzoate
PubChem CID22149746
Molecular FormulaC9H5F5O2
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name2,2,2-trifluoroethyl 2,4-difluorobenzoate
SMILESO=C(OCC(F)(F)F)c1ccc(F)cc1F
InChIInChI=1S/C9H5F5O2/c10-5-1-2-6(7(11)3-5)8(15)16-4-9(12,13)14/h1-3H,4H2
InChIKeyHVRZJSBCBXJKGS-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

carbamoyl 2,4-difluorobenzoate
CID 21202786
2-methoxyethyl 2,4-difluorobenzoate
CID 78830751
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate
CID 106705802
2,2-dimethylpropyl 2,5-difluorobenzoate
CID 91716897
2,2,2-trifluoroethyl 2,4-dichloro-5-fluorobenzoate
CID 22149753
icosyl 2,4-difluorobenzoate
CID 91723271
2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750
2,2,2-trifluoroethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-(2,2,2-trifluoroethoxycarbonyl)benzoyl]benzoate
CID 139335704
2,2,2-trifluoroethyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814761
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555034
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2,4-difluorobenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 2,4-difluorobenzoate (CID 22149746) is 2,2,2-trifluoroethyl 2,4-difluorobenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,4-difluorobenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,4-difluorobenzoate is O=C(OCC(F)(F)F)c1ccc(F)cc1F.
What is the InChIKey of 2,2,2-trifluoroethyl 2,4-difluorobenzoate?
The InChIKey is HVRZJSBCBXJKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2/c10-5-1-2-6(7(11)3-5)8(15)16-4-9(12,13)14/h1-3H,4H2.
What are the key properties of 2,2,2-trifluoroethyl 2,4-difluorobenzoate?
2,2,2-trifluoroethyl 2,4-difluorobenzoate has a molecular weight of 240.13 g/mol, XLogP of 2.68, 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-difluorobenzoate is sourced from PubChem (CID 22149746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).