1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene

C12H5Cl3FNO2 — CID 134620271

IUPAC1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cccc(-c2cc(Cl)c(Cl)cc2Cl)c1F
InChIInChI=1S/C12H5Cl3FNO2/c13-8-5-10(15)9(14)4-7(8)6-2-1-3-11(12(6)16)17(18)19/h1-5H
InChIKeyXULQWMWCDATSAK-UHFFFAOYSA-N
MW320.53 g/mol
LogP5.36
Rot. Bonds2

About 1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene

1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene (PubChem CID 134620271) has the molecular formula C12H5Cl3FNO2 and a molecular weight of 320.53 g/mol. Its IUPAC name is 1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene
PubChem CID134620271
Molecular FormulaC12H5Cl3FNO2
Molecular Weight320.53 g/mol
Exact Mass318.94
IUPAC Name1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cccc(-c2cc(Cl)c(Cl)cc2Cl)c1F
InChIInChI=1S/C12H5Cl3FNO2/c13-8-5-10(15)9(14)4-7(8)6-2-1-3-11(12(6)16)17(18)19/h1-5H
InChIKeyXULQWMWCDATSAK-UHFFFAOYSA-N
XLogP5.36
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene
CID 177075922
1-chloro-4-fluoro-2-(2-nitrophenyl)benzene
CID 142744710
2,3,5-trichloro-6-(2-fluoro-6-nitrophenoxy)pyridine
CID 102749797
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
3-fluoro-2-(2-fluoro-3-nitrophenyl)aniline
CID 175739955
2-chloro-1-(2-chloro-5-nitrophenyl)-3-nitrobenzene
CID 171785769
2-fluoro-3-nitrobenzenethiol
CID 150966196
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978
2-fluoro-N,N-dimethyl-3-nitroaniline
CID 131699647

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene?
The IUPAC name of 1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene (CID 134620271) is 1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene.
What is the SMILES notation for 1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene?
The canonical SMILES for 1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene is O=[N+]([O-])c1cccc(-c2cc(Cl)c(Cl)cc2Cl)c1F.
What is the InChIKey of 1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene?
The InChIKey is XULQWMWCDATSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3FNO2/c13-8-5-10(15)9(14)4-7(8)6-2-1-3-11(12(6)16)17(18)19/h1-5H.
What are the key properties of 1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene?
1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene has a molecular weight of 320.53 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene is sourced from PubChem (CID 134620271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).