2,2,2-trifluoroethyl 2,6-difluorobenzoate

C9H5F5O2 — CID 22149750

IUPAC2,2,2-trifluoroethyl 2,6-difluorobenzoate
SMILESO=C(OCC(F)(F)F)c1c(F)cccc1F
InChIInChI=1S/C9H5F5O2/c10-5-2-1-3-6(11)7(5)8(15)16-4-9(12,13)14/h1-3H,4H2
InChIKeyKVUAIPLLCHVFCL-UHFFFAOYSA-N
MW240.13 g/mol
LogP2.68
Rot. Bonds2

About 2,2,2-trifluoroethyl 2,6-difluorobenzoate

2,2,2-trifluoroethyl 2,6-difluorobenzoate (PubChem CID 22149750) has the molecular formula C9H5F5O2 and a molecular weight of 240.13 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,6-difluorobenzoate
PubChem CID22149750
Molecular FormulaC9H5F5O2
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name2,2,2-trifluoroethyl 2,6-difluorobenzoate
SMILESO=C(OCC(F)(F)F)c1c(F)cccc1F
InChIInChI=1S/C9H5F5O2/c10-5-2-1-3-6(11)7(5)8(15)16-4-9(12,13)14/h1-3H,4H2
InChIKeyKVUAIPLLCHVFCL-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

ethyl 2,6-difluorobenzoate
CID 519631
2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate
CID 63661327
carbamoyl 2,6-difluorobenzoate
CID 175511176
2-methylpropyl 2,6-difluorobenzoate
CID 587969
2-chloro-6-fluoro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340114
[2-(tert-butylamino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515239
2,2,2-trifluoroethyl 2,4-difluorobenzoate
CID 22149746
2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
CID 129061837
CID 153289998
CID 153289998
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
3-cyanopropyl 2,6-difluorobenzoate
CID 132538638
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-difluorobenzamide
CID 134027237

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2,6-difluorobenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 2,6-difluorobenzoate (CID 22149750) is 2,2,2-trifluoroethyl 2,6-difluorobenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,6-difluorobenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,6-difluorobenzoate is O=C(OCC(F)(F)F)c1c(F)cccc1F.
What is the InChIKey of 2,2,2-trifluoroethyl 2,6-difluorobenzoate?
The InChIKey is KVUAIPLLCHVFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2/c10-5-2-1-3-6(11)7(5)8(15)16-4-9(12,13)14/h1-3H,4H2.
What are the key properties of 2,2,2-trifluoroethyl 2,6-difluorobenzoate?
2,2,2-trifluoroethyl 2,6-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 2,6-difluorobenzoate is sourced from PubChem (CID 22149750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).