2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene

C57H53ClF2N4O4 — CID 164961797

IUPAC2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene
SMILESCC(C)(C)c1cccc(-c2ccccc2-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1N.Cc1cccc(C(C)(C)C)c1N.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Cl)c1F
InChIInChI=1S/C28H25FN2O2.C18H11ClFNO2.C11H17N/c1-28(2,3)24-16-8-15-23(27(24)30)21-13-7-5-11-19(21)18-10-4-6-12-20(18)22-14-9-17-25(26(22)29)31(32)33;19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23;1-8-6-5-7-9(10(8)12)11(2,3)4/h4-17H,30H2,1-3H3;1-11H;5-7H,12H2,1-4H3
InChIKeyBYBVDESFOCQXMH-UHFFFAOYSA-N
MW931.52 g/mol
LogP16.21
Rot. Bonds7

About 2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene

2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene (PubChem CID 164961797) has the molecular formula C57H53ClF2N4O4 and a molecular weight of 931.52 g/mol. Its IUPAC name is 2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene.

Molecular Properties

Compound Name2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene
PubChem CID164961797
Molecular FormulaC57H53ClF2N4O4
Molecular Weight931.52 g/mol
Exact Mass930.37
IUPAC Name2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene
SMILESCC(C)(C)c1cccc(-c2ccccc2-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1N.Cc1cccc(C(C)(C)C)c1N.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Cl)c1F
InChIInChI=1S/C28H25FN2O2.C18H11ClFNO2.C11H17N/c1-28(2,3)24-16-8-15-23(27(24)30)21-13-7-5-11-19(21)18-10-4-6-12-20(18)22-14-9-17-25(26(22)29)31(32)33;19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23;1-8-6-5-7-9(10(8)12)11(2,3)4/h4-17H,30H2,1-3H3;1-11H;5-7H,12H2,1-4H3
InChIKeyBYBVDESFOCQXMH-UHFFFAOYSA-N
XLogP16.21
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.52
LogP ≤ 516.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline
CID 177075857
1-(2,6-dichlorophenyl)-2-fluoro-3-nitrobenzene
CID 119007627
1-[6-(2-chlorophenyl)cyclohexa-1,5-dien-1-yl]-2-fluoro-3-nitrobenzene
CID 177075922
2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methylphenyl]-6-phenylaniline;2-methyl-6-phenylaniline;oxolane
CID 165104496
1,2,4-trichloro-5-(2-fluoro-3-nitrophenyl)benzene
CID 134620271
2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
CID 107349267
3-fluoro-2-(2-fluoro-3-nitrophenyl)aniline
CID 175739955
2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline
CID 170184022
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
CID 118995063
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene?
The IUPAC name of 2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene (CID 164961797) is 2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene.
What is the SMILES notation for 2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene?
The canonical SMILES for 2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene is CC(C)(C)c1cccc(-c2ccccc2-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1N.Cc1cccc(C(C)(C)C)c1N.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Cl)c1F.
What is the InChIKey of 2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene?
The InChIKey is BYBVDESFOCQXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2.C18H11ClFNO2.C11H17N/c1-28(2,3)24-16-8-15-23(27(24)30)21-13-7-5-11-19(21)18-10-4-6-12-20(18)22-14-9-17-25(26(22)29)31(32)33;19-16-10-4-3-8-14(16)12-6-1-2-7-13(12)15-9-5-11-17(18(15)20)21(22)23;1-8-6-5-7-9(10(8)12)11(2,3)4/h4-17H,30H2,1-3H3;1-11H;5-7H,12H2,1-4H3.
What are the key properties of 2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene?
2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene has a molecular weight of 931.52 g/mol, XLogP of 16.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-tert-butyl-6-methylaniline;1-[2-(2-chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene is sourced from PubChem (CID 164961797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).