1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane

C53H43BrCl2F2N4O5 — CID 165109539

IUPAC1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane
SMILESC1CCOC1.Cc1cccc(Cl)c1N.Nc1c(Cl)cccc1-c1ccccc1-c1ccccc1-c1cccc([N+](=O)[O-])c1F.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Br)c1F
InChIInChI=1S/C24H16ClFN2O2.C18H11BrFNO2.C7H8ClN.C4H8O/c25-21-13-5-12-20(24(21)27)18-10-4-2-8-16(18)15-7-1-3-9-17(15)19-11-6-14-22(23(19)26)28(29)30;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;1-5-3-2-4-6(8)7(5)9;1-2-4-5-3-1/h1-14H,27H2;1-11H;2-4H,9H2,1H3;1-4H2
InChIKeyZSFHGIWQXXQUAD-UHFFFAOYSA-N
MW1004.76 g/mol
LogP15.83
Rot. Bonds7

About 1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane

1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane (PubChem CID 165109539) has the molecular formula C53H43BrCl2F2N4O5 and a molecular weight of 1004.76 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane
PubChem CID165109539
Molecular FormulaC53H43BrCl2F2N4O5
Molecular Weight1004.76 g/mol
Exact Mass1002.18
IUPAC Name1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane
SMILESC1CCOC1.Cc1cccc(Cl)c1N.Nc1c(Cl)cccc1-c1ccccc1-c1ccccc1-c1cccc([N+](=O)[O-])c1F.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Br)c1F
InChIInChI=1S/C24H16ClFN2O2.C18H11BrFNO2.C7H8ClN.C4H8O/c25-21-13-5-12-20(24(21)27)18-10-4-2-8-16(18)15-7-1-3-9-17(15)19-11-6-14-22(23(19)26)28(29)30;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;1-5-3-2-4-6(8)7(5)9;1-2-4-5-3-1/h1-14H,27H2;1-11H;2-4H,9H2,1H3;1-4H2
InChIKeyZSFHGIWQXXQUAD-UHFFFAOYSA-N
XLogP15.83
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.76
LogP ≤ 515.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane?
The IUPAC name of 1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane (CID 165109539) is 1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane.
What is the SMILES notation for 1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane?
The canonical SMILES for 1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane is C1CCOC1.Cc1cccc(Cl)c1N.Nc1c(Cl)cccc1-c1ccccc1-c1ccccc1-c1cccc([N+](=O)[O-])c1F.O=[N+]([O-])c1cccc(-c2ccccc2-c2ccccc2Br)c1F.
What is the InChIKey of 1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane?
The InChIKey is ZSFHGIWQXXQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O2.C18H11BrFNO2.C7H8ClN.C4H8O/c25-21-13-5-12-20(24(21)27)18-10-4-2-8-16(18)15-7-1-3-9-17(15)19-11-6-14-22(23(19)26)28(29)30;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;1-5-3-2-4-6(8)7(5)9;1-2-4-5-3-1/h1-14H,27H2;1-11H;2-4H,9H2,1H3;1-4H2.
What are the key properties of 1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane?
1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane has a molecular weight of 1004.76 g/mol, XLogP of 15.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-chloro-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;2-chloro-6-methylaniline;oxolane is sourced from PubChem (CID 165109539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).