1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

C18H12F9NO2 — CID 173059761

IUPAC1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESCc1cc(C)c(-c2ccccc2[N+](=O)[O-])c(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H12F9NO2/c1-9-7-10(2)14(11-5-3-4-6-13(11)28(29)30)12(8-9)15(19,17(22,23)24)16(20,21)18(25,26)27/h3-8H,1-2H3
InChIKeyBOFPLGLTHYRZIJ-UHFFFAOYSA-N
MW445.28 g/mol
LogP6.80
Rot. Bonds4

About 1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene

1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (PubChem CID 173059761) has the molecular formula C18H12F9NO2 and a molecular weight of 445.28 g/mol. Its IUPAC name is 1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.

Molecular Properties

Compound Name1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
PubChem CID173059761
Molecular FormulaC18H12F9NO2
Molecular Weight445.28 g/mol
Exact Mass445.07
IUPAC Name1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
SMILESCc1cc(C)c(-c2ccccc2[N+](=O)[O-])c(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H12F9NO2/c1-9-7-10(2)14(11-5-3-4-6-13(11)28(29)30)12(8-9)15(19,17(22,23)24)16(20,21)18(25,26)27/h3-8H,1-2H3
InChIKeyBOFPLGLTHYRZIJ-UHFFFAOYSA-N
XLogP6.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.28
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl)-1,5-dimethyl-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 173059515
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
1,5-dibromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-(2-nitrophenyl)benzene
CID 173059346
1-(3-chlorophenyl)-3-methyl-2-(2-nitrophenyl)-5-phenylbenzene
CID 149458910
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-methyl-4-(2-nitrophenyl)naphthalene
CID 66585246
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
2,4-dimethyl-5-(2-nitrophenyl)pyridine
CID 121389109
3-(2-nitrophenyl)-5-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 11722914
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The IUPAC name of 1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene (CID 173059761) is 1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene.
What is the SMILES notation for 1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The canonical SMILES for 1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is Cc1cc(C)c(-c2ccccc2[N+](=O)[O-])c(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
The InChIKey is BOFPLGLTHYRZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F9NO2/c1-9-7-10(2)14(11-5-3-4-6-13(11)28(29)30)12(8-9)15(19,17(22,23)24)16(20,21)18(25,26)27/h3-8H,1-2H3.
What are the key properties of 1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene?
1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene has a molecular weight of 445.28 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-(2-nitrophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene is sourced from PubChem (CID 173059761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).