1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene

C12H6Cl4FNO2 — CID 141059072

IUPAC1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene
SMILESFc1c(Cl)cccc1Cl.O=[N+]([O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H3Cl2F.C6H3Cl2NO2/c7-4-2-1-3-5(8)6(4)9;7-5-2-1-4(9(10)11)3-6(5)8/h1-3H;1-3H
InChIKeyYWEUUVHPMUKUKW-UHFFFAOYSA-N
MW357.00 g/mol
LogP6.03
Rot. Bonds1

About 1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene

1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene (PubChem CID 141059072) has the molecular formula C12H6Cl4FNO2 and a molecular weight of 357.00 g/mol. Its IUPAC name is 1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene
PubChem CID141059072
Molecular FormulaC12H6Cl4FNO2
Molecular Weight357.00 g/mol
Exact Mass354.91
IUPAC Name1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene
SMILESFc1c(Cl)cccc1Cl.O=[N+]([O-])c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C6H3Cl2F.C6H3Cl2NO2/c7-4-2-1-3-5(8)6(4)9;7-5-2-1-4(9(10)11)3-6(5)8/h1-3H;1-3H
InChIKeyYWEUUVHPMUKUKW-UHFFFAOYSA-N
XLogP6.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.00
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-dichloro-4-nitrobenzene;1,2,3-trichloro-5-nitrobenzene
CID 155677930
aniline;1,2-dichloro-4-nitrobenzene
CID 86084076
1-chloro-6-nitronaphthalene
CID 25003184
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
3-chloroaniline;2-chloro-4-nitroaniline
CID 159343483
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
1-(2-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665251
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
3-[(2-chloro-4-nitrophenyl)methylsulfinyl]aniline
CID 81181364
3-chloro-2-fluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 80752174

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene?
The IUPAC name of 1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene (CID 141059072) is 1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene.
What is the SMILES notation for 1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene?
The canonical SMILES for 1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene is Fc1c(Cl)cccc1Cl.O=[N+]([O-])c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene?
The InChIKey is YWEUUVHPMUKUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2F.C6H3Cl2NO2/c7-4-2-1-3-5(8)6(4)9;7-5-2-1-4(9(10)11)3-6(5)8/h1-3H;1-3H.
What are the key properties of 1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene?
1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene has a molecular weight of 357.00 g/mol, XLogP of 6.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-fluorobenzene;1,2-dichloro-4-nitrobenzene is sourced from PubChem (CID 141059072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).