(3-chloro-2,6-difluorophenyl) acetate

C8H5ClF2O2 — CID 134561952

IUPAC(3-chloro-2,6-difluorophenyl) acetate
SMILESCC(=O)Oc1c(F)ccc(Cl)c1F
InChIInChI=1S/C8H5ClF2O2/c1-4(12)13-8-6(10)3-2-5(9)7(8)11/h2-3H,1H3
InChIKeyONVKDFVWFICIRA-UHFFFAOYSA-N
MW206.57 g/mol
LogP2.54
Rot. Bonds1

About (3-chloro-2,6-difluorophenyl) acetate

(3-chloro-2,6-difluorophenyl) acetate (PubChem CID 134561952) has the molecular formula C8H5ClF2O2 and a molecular weight of 206.57 g/mol. Its IUPAC name is (3-chloro-2,6-difluorophenyl) acetate.

Molecular Properties

Compound Name(3-chloro-2,6-difluorophenyl) acetate
PubChem CID134561952
Molecular FormulaC8H5ClF2O2
Molecular Weight206.57 g/mol
Exact Mass205.99
IUPAC Name(3-chloro-2,6-difluorophenyl) acetate
SMILESCC(=O)Oc1c(F)ccc(Cl)c1F
InChIInChI=1S/C8H5ClF2O2/c1-4(12)13-8-6(10)3-2-5(9)7(8)11/h2-3H,1H3
InChIKeyONVKDFVWFICIRA-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.57
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3,6-trifluorophenyl) acetate
CID 23297688
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
(2,3-dichloro-6-methylphenyl) acetate
CID 59058146
(4-chlorophenyl) acetate
CID 13410
1-chloro-2,4-difluoro-3-(fluoromethoxy)benzene
CID 130776713
(2,6-dichloro-3-methoxyphenyl) acetate
CID 57203396
4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
CID 123503283
(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate
CID 619084
(6-bromo-2-fluoro-3-methylphenyl) acetate
CID 130643220
(2,3-difluoro-5,6-dimethylphenyl) acetate
CID 174355739
1-(2-chloro-3-ethoxy-4-fluorophenyl)ethanone
CID 171005984
1-(4-chloro-3-fluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117434480

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,6-difluorophenyl) acetate?
The IUPAC name of (3-chloro-2,6-difluorophenyl) acetate (CID 134561952) is (3-chloro-2,6-difluorophenyl) acetate.
What is the SMILES notation for (3-chloro-2,6-difluorophenyl) acetate?
The canonical SMILES for (3-chloro-2,6-difluorophenyl) acetate is CC(=O)Oc1c(F)ccc(Cl)c1F.
What is the InChIKey of (3-chloro-2,6-difluorophenyl) acetate?
The InChIKey is ONVKDFVWFICIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O2/c1-4(12)13-8-6(10)3-2-5(9)7(8)11/h2-3H,1H3.
What are the key properties of (3-chloro-2,6-difluorophenyl) acetate?
(3-chloro-2,6-difluorophenyl) acetate has a molecular weight of 206.57 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,6-difluorophenyl) acetate is sourced from PubChem (CID 134561952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).