1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene

C12H3Cl5FNO2 — CID 134630100

IUPAC1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl5FNO2/c13-8-7(9(14)11(16)12(17)10(8)15)5-3-4(18)1-2-6(5)19(20)21/h1-3H
InChIKeyAAPVKLZCPSPIFZ-UHFFFAOYSA-N
MW389.42 g/mol
LogP6.67
Rot. Bonds2

About 1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene

1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene (PubChem CID 134630100) has the molecular formula C12H3Cl5FNO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
PubChem CID134630100
Molecular FormulaC12H3Cl5FNO2
Molecular Weight389.42 g/mol
Exact Mass386.86
IUPAC Name1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
SMILESO=[N+]([O-])c1ccc(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H3Cl5FNO2/c13-8-7(9(14)11(16)12(17)10(8)15)5-3-4(18)1-2-6(5)19(20)21/h1-3H
InChIKeyAAPVKLZCPSPIFZ-UHFFFAOYSA-N
XLogP6.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-chloro-4-fluoro-2-(2-nitrophenyl)benzene
CID 142744710
3-chloro-5-(5-fluoro-2-nitrophenyl)-1,2,4-oxadiazole
CID 112572090
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390
1-(5-fluoro-2-nitrophenyl)naphthalene
CID 121246133
N-(2-chloro-4-fluorophenyl)-4-nitro-1-oxidopyridin-1-ium-3-amine
CID 118364709
4-(2-chloro-5-fluorophenyl)-2-nitrobenzaldehyde
CID 176730068
5-(5-fluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 60875624
2-(5-fluoro-2-nitrophenyl)-5-iodo-1,3,4-thiadiazole
CID 63383357
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908
(5-fluoro-2-nitrophenyl) 2-chlorobenzenesulfonate
CID 26949065

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene (CID 134630100) is 1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene is O=[N+]([O-])c1ccc(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene?
The InChIKey is AAPVKLZCPSPIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl5FNO2/c13-8-7(9(14)11(16)12(17)10(8)15)5-3-4(18)1-2-6(5)19(20)21/h1-3H.
What are the key properties of 1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene?
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene has a molecular weight of 389.42 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene is sourced from PubChem (CID 134630100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).