2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene

C22H10Cl2F16N2O5 — CID 88598630

IUPAC2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)c2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C22H10Cl2F16N2O5/c23-13-5-9(41(43)44)1-3-11(13)17(29,30)21(37,38)19(33,34)15(25,26)7-47-8-16(27,28)20(35,36)22(39,40)18(31,32)12-4-2-10(42(45)46)6-14(12)24/h1-6H,7-8H2
InChIKeyJUODTBZBOIBANQ-UHFFFAOYSA-N
MW757.20 g/mol
LogP9.52
Rot. Bonds14

About 2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene

2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene (PubChem CID 88598630) has the molecular formula C22H10Cl2F16N2O5 and a molecular weight of 757.20 g/mol. Its IUPAC name is 2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene
PubChem CID88598630
Molecular FormulaC22H10Cl2F16N2O5
Molecular Weight757.20 g/mol
Exact Mass755.97
IUPAC Name2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)c2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C22H10Cl2F16N2O5/c23-13-5-9(41(43)44)1-3-11(13)17(29,30)21(37,38)19(33,34)15(25,26)7-47-8-16(27,28)20(35,36)22(39,40)18(31,32)12-4-2-10(42(45)46)6-14(12)24/h1-6H,7-8H2
InChIKeyJUODTBZBOIBANQ-UHFFFAOYSA-N
XLogP9.52
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.20
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-nitrobenzene
CID 11515363
2-(2-chloro-4-nitrophenyl)-2,2-difluoro-1-phenylethanone
CID 162718858
1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
CID 82956634
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
CID 115519762
1,3,5-trichloro-2-[5-nitro-2-(trifluoromethyl)phenyl]benzene
CID 134630364
2-[(2-chloro-4-nitrophenyl)methoxy]ethanamine
CID 62343808
1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 174254443
2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene
CID 10587102
1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
CID 134985893
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene?
The IUPAC name of 2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene (CID 88598630) is 2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)c2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene?
The InChIKey is JUODTBZBOIBANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl2F16N2O5/c23-13-5-9(41(43)44)1-3-11(13)17(29,30)21(37,38)19(33,34)15(25,26)7-47-8-16(27,28)20(35,36)22(39,40)18(31,32)12-4-2-10(42(45)46)6-14(12)24/h1-6H,7-8H2.
What are the key properties of 2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene?
2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene has a molecular weight of 757.20 g/mol, XLogP of 9.52, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[5-[5-(2-chloro-4-nitrophenyl)-2,2,3,3,4,4,5,5-octafluoropentoxy]-1,1,2,2,3,3,4,4-octafluoropentyl]-4-nitrobenzene is sourced from PubChem (CID 88598630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).