(3,4,5-trifluorophenyl) 2,2-difluoroacetate

C8H3F5O2 — CID 88574463

IUPAC(3,4,5-trifluorophenyl) 2,2-difluoroacetate
SMILESO=C(Oc1cc(F)c(F)c(F)c1)C(F)F
InChIInChI=1S/C8H3F5O2/c9-4-1-3(2-5(10)6(4)11)15-8(14)7(12)13/h1-2,7H
InChIKeyLJWHPDGOOHKFJV-UHFFFAOYSA-N
MW226.10 g/mol
LogP2.27
Rot. Bonds2

About (3,4,5-trifluorophenyl) 2,2-difluoroacetate

(3,4,5-trifluorophenyl) 2,2-difluoroacetate (PubChem CID 88574463) has the molecular formula C8H3F5O2 and a molecular weight of 226.10 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2,2-difluoroacetate
PubChem CID88574463
Molecular FormulaC8H3F5O2
Molecular Weight226.10 g/mol
Exact Mass226.01
IUPAC Name(3,4,5-trifluorophenyl) 2,2-difluoroacetate
SMILESO=C(Oc1cc(F)c(F)c(F)c1)C(F)F
InChIInChI=1S/C8H3F5O2/c9-4-1-3(2-5(10)6(4)11)15-8(14)7(12)13/h1-2,7H
InChIKeyLJWHPDGOOHKFJV-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.10
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Phenyl acetate
CID 31229
Hydroquinone diacetate
CID 71006
Phenyl butyrate
CID 20354
Benzene, (1,1,2,2-tetrafluoroethoxy)-
CID 67692
Phenyl pentanoate
CID 29950
4-Methoxyphenyl acetate
CID 70987
Perfluorophenyl acetate
CID 87968
3-Fluorophenyl acetate
CID 136542
Phenyl propionate
CID 12497
Phenyl acrylate
CID 61242
Acetic acid, 2,2,2-trifluoro-, phenyl ester
CID 68143
Phenyl pent-4-enoate
CID 15255467

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2,2-difluoroacetate?
The IUPAC name of (3,4,5-trifluorophenyl) 2,2-difluoroacetate (CID 88574463) is (3,4,5-trifluorophenyl) 2,2-difluoroacetate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2,2-difluoroacetate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2,2-difluoroacetate is O=C(Oc1cc(F)c(F)c(F)c1)C(F)F.
What is the InChIKey of (3,4,5-trifluorophenyl) 2,2-difluoroacetate?
The InChIKey is LJWHPDGOOHKFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F5O2/c9-4-1-3(2-5(10)6(4)11)15-8(14)7(12)13/h1-2,7H.
What are the key properties of (3,4,5-trifluorophenyl) 2,2-difluoroacetate?
(3,4,5-trifluorophenyl) 2,2-difluoroacetate has a molecular weight of 226.10 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2,2-difluoroacetate is sourced from PubChem (CID 88574463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).