2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone

C8H3Cl3F2O — CID 86166691

IUPAC2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone
SMILESO=C(c1ccc(F)c(F)c1Cl)C(Cl)Cl
InChIInChI=1S/C8H3Cl3F2O/c9-5-3(7(14)8(10)11)1-2-4(12)6(5)13/h1-2,8H
InChIKeyNDNPQLPPROJWDW-UHFFFAOYSA-N
MW259.47 g/mol
LogP3.60
Rot. Bonds2

About 2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone

2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone (PubChem CID 86166691) has the molecular formula C8H3Cl3F2O and a molecular weight of 259.47 g/mol. Its IUPAC name is 2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone
PubChem CID86166691
Molecular FormulaC8H3Cl3F2O
Molecular Weight259.47 g/mol
Exact Mass257.92
IUPAC Name2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone
SMILESO=C(c1ccc(F)c(F)c1Cl)C(Cl)Cl
InChIInChI=1S/C8H3Cl3F2O/c9-5-3(7(14)8(10)11)1-2-4(12)6(5)13/h1-2,8H
InChIKeyNDNPQLPPROJWDW-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-chloro-3,4-difluorobenzoate
CID 170998564
2,3,4-trifluorobenzenecarboperoxoic acid
CID 87231779
2,2-dichloro-1-(3-fluoro-2-methylphenyl)ethanone
CID 130758399
2-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 62964096
(4-chlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 62964094
2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone
CID 19978465
chloro 3-chloro-2,4-difluorobenzoate
CID 22149771
1-(6-chloro-2,3-difluorophenyl)-2,2-difluoroethanone
CID 130512059
1-chloro-2,3,4-trifluorobenzene;2-chloro-3,4,5-trifluorobenzoic acid
CID 159393179
2,2-dichloro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 146007729
3-(2-chloro-3,4-difluorophenyl)butanoic acid
CID 84698120
(2,3,4,6-tetrachlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 105349314

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone?
The IUPAC name of 2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone (CID 86166691) is 2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone is O=C(c1ccc(F)c(F)c1Cl)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone?
The InChIKey is NDNPQLPPROJWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3F2O/c9-5-3(7(14)8(10)11)1-2-4(12)6(5)13/h1-2,8H.
What are the key properties of 2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone?
2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone has a molecular weight of 259.47 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(2-chloro-3,4-difluorophenyl)ethanone is sourced from PubChem (CID 86166691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).