(2,4-difluoro-5-nitrophenyl) acetate

C8H5F2NO4 — CID 174766654

IUPAC(2,4-difluoro-5-nitrophenyl) acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C8H5F2NO4/c1-4(12)15-8-3-7(11(13)14)5(9)2-6(8)10/h2-3H,1H3
InChIKeyKSNHNBZLMSKMEW-UHFFFAOYSA-N
MW217.13 g/mol
LogP1.80
Rot. Bonds2

About (2,4-difluoro-5-nitrophenyl) acetate

(2,4-difluoro-5-nitrophenyl) acetate (PubChem CID 174766654) has the molecular formula C8H5F2NO4 and a molecular weight of 217.13 g/mol. Its IUPAC name is (2,4-difluoro-5-nitrophenyl) acetate.

Molecular Properties

Compound Name(2,4-difluoro-5-nitrophenyl) acetate
PubChem CID174766654
Molecular FormulaC8H5F2NO4
Molecular Weight217.13 g/mol
Exact Mass217.02
IUPAC Name(2,4-difluoro-5-nitrophenyl) acetate
SMILESCC(=O)Oc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C8H5F2NO4/c1-4(12)15-8-3-7(11(13)14)5(9)2-6(8)10/h2-3H,1H3
InChIKeyKSNHNBZLMSKMEW-UHFFFAOYSA-N
XLogP1.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
1-(5-fluoro-2-methoxy-4-nitrophenyl)ethanone
CID 131610488
1,5-difluoro-2-(fluoromethoxy)-4-nitrobenzene
CID 118852839
(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
CID 122361170
1-[2-(difluoromethoxy)-5-fluoro-4-nitrophenyl]ethanone
CID 171031882
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
(2-fluoro-4,5-dihydroxyphenyl) acetate
CID 91585286
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352
1-chloro-2-(1-chloroprop-1-en-2-yloxy)-5-fluoro-4-nitrobenzene
CID 57043864
4-(2,5-difluoro-4-nitrophenoxy)pentan-2-one
CID 64697339
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-5-nitrophenyl) acetate?
The IUPAC name of (2,4-difluoro-5-nitrophenyl) acetate (CID 174766654) is (2,4-difluoro-5-nitrophenyl) acetate.
What is the SMILES notation for (2,4-difluoro-5-nitrophenyl) acetate?
The canonical SMILES for (2,4-difluoro-5-nitrophenyl) acetate is CC(=O)Oc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of (2,4-difluoro-5-nitrophenyl) acetate?
The InChIKey is KSNHNBZLMSKMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO4/c1-4(12)15-8-3-7(11(13)14)5(9)2-6(8)10/h2-3H,1H3.
What are the key properties of (2,4-difluoro-5-nitrophenyl) acetate?
(2,4-difluoro-5-nitrophenyl) acetate has a molecular weight of 217.13 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-5-nitrophenyl) acetate is sourced from PubChem (CID 174766654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).