2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline

C31H23FN2O3 — CID 170184022

IUPAC2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline
SMILESCOc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1-c1cccc(-c2ccccc2)c1N
InChIInChI=1S/C31H23FN2O3/c1-37-28-19-9-15-24(29(28)26-17-7-14-21(31(26)33)20-10-3-2-4-11-20)22-12-5-6-13-23(22)25-16-8-18-27(30(25)32)34(35)36/h2-19H,33H2,1H3
InChIKeyKECOBJBGELVADU-UHFFFAOYSA-N
MW490.53 g/mol
LogP7.99
Rot. Bonds6

About 2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline

2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline (PubChem CID 170184022) has the molecular formula C31H23FN2O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline.

Molecular Properties

Compound Name2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline
PubChem CID170184022
Molecular FormulaC31H23FN2O3
Molecular Weight490.53 g/mol
Exact Mass490.17
IUPAC Name2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline
SMILESCOc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1-c1cccc(-c2ccccc2)c1N
InChIInChI=1S/C31H23FN2O3/c1-37-28-19-9-15-24(29(28)26-17-7-14-21(31(26)33)20-10-3-2-4-11-20)22-12-5-6-13-23(22)25-16-8-18-27(30(25)32)34(35)36/h2-19H,33H2,1H3
InChIKeyKECOBJBGELVADU-UHFFFAOYSA-N
XLogP7.99
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
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-methoxyphenyl)-2-methyl-3-nitrobenzene
CID 10868487
2-fluoro-5-methoxy-1-nitro-3-phenylbenzene
CID 91554743
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
O-(2-fluoro-3-nitrophenyl)hydroxylamine
CID 57250404
2-fluoro-5-(2-methoxyphenyl)-3-nitrobenzoic acid
CID 171121619
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
2-methoxy-5-nitro-4-phenylphenol
CID 134907742
4-fluoro-1-methoxy-2-(2-nitrophenyl)benzene
CID 22147723
3-fluoro-2-(2-fluoro-3-nitrophenyl)aniline
CID 175739955
methane;2-nitro-6-phenylaniline;N-(2-nitro-6-phenylphenyl)acetamide
CID 159190796

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline?
The IUPAC name of 2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline (CID 170184022) is 2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline.
What is the SMILES notation for 2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline?
The canonical SMILES for 2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline is COc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1-c1cccc(-c2ccccc2)c1N.
What is the InChIKey of 2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline?
The InChIKey is KECOBJBGELVADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O3/c1-37-28-19-9-15-24(29(28)26-17-7-14-21(31(26)33)20-10-3-2-4-11-20)22-12-5-6-13-23(22)25-16-8-18-27(30(25)32)34(35)36/h2-19H,33H2,1H3.
What are the key properties of 2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline?
2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline has a molecular weight of 490.53 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methoxyphenyl]-6-phenylaniline is sourced from PubChem (CID 170184022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).