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

C12H5Cl3FNO2 — CID 134630168

IUPAC1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cc(F)cc(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C12H5Cl3FNO2/c13-7-3-10(12(15)11(14)4-7)6-1-8(16)5-9(2-6)17(18)19/h1-5H
InChIKeyDAJQBUGVEDBSCZ-UHFFFAOYSA-N
MW320.53 g/mol
LogP5.36
Rot. Bonds2

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

1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene (PubChem CID 134630168) has the molecular formula C12H5Cl3FNO2 and a molecular weight of 320.53 g/mol. Its IUPAC name is 1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene.

Molecular Properties

Compound Name1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene
PubChem CID134630168
Molecular FormulaC12H5Cl3FNO2
Molecular Weight320.53 g/mol
Exact Mass318.94
IUPAC Name1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene
SMILESO=[N+]([O-])c1cc(F)cc(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIInChI=1S/C12H5Cl3FNO2/c13-7-3-10(12(15)11(14)4-7)6-1-8(16)5-9(2-6)17(18)19/h1-5H
InChIKeyDAJQBUGVEDBSCZ-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-(3,5-dichlorophenyl)-3-fluoro-5-nitrobenzene
CID 134623777
N-(3-chloro-5-fluorophenyl)-3-fluoro-5-nitroaniline
CID 107368860
2-chloro-3-nitro-5-(2,3,5-trichlorophenyl)pyridine
CID 119024598
2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid
CID 53226908
1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134630365
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454
2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol
CID 174463803
3,5-dichloro-4-fluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 107576838
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene?
The IUPAC name of 1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene (CID 134630168) is 1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene.
What is the SMILES notation for 1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene?
The canonical SMILES for 1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene is O=[N+]([O-])c1cc(F)cc(-c2cc(Cl)cc(Cl)c2Cl)c1.
What is the InChIKey of 1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene?
The InChIKey is DAJQBUGVEDBSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl3FNO2/c13-7-3-10(12(15)11(14)4-7)6-1-8(16)5-9(2-6)17(18)19/h1-5H.
What are the key properties of 1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene?
1,2,5-trichloro-3-(3-fluoro-5-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 1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene is sourced from PubChem (CID 134630168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).