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

C67H57ClF2N4O5 — CID 165104496

IUPAC2-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
SMILESC1CCOC1.Cc1cccc(-c2ccccc2)c1N.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1-c1cccc(-c2ccccc2)c1N.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1Cl
InChIInChI=1S/C31H23FN2O2.C19H13ClFNO2.C13H13N.C4H8O/c1-20-10-7-16-25(29(20)27-18-8-15-22(31(27)33)21-11-3-2-4-12-21)23-13-5-6-14-24(23)26-17-9-19-28(30(26)32)34(35)36;1-12-6-4-9-15(18(12)20)13-7-2-3-8-14(13)16-10-5-11-17(19(16)21)22(23)24;1-10-6-5-9-12(13(10)14)11-7-3-2-4-8-11;1-2-4-5-3-1/h2-19H,33H2,1H3;2-11H,1H3;2-9H,14H2,1H3;1-4H2
InChIKeyYWZYVHPRMCEAQV-UHFFFAOYSA-N
MW1071.67 g/mol
LogP18.36
Rot. Bonds9

About 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

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 (PubChem CID 165104496) has the molecular formula C67H57ClF2N4O5 and a molecular weight of 1071.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID165104496
Molecular FormulaC67H57ClF2N4O5
Molecular Weight1071.67 g/mol
Exact Mass1070.40
IUPAC Name2-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
SMILESC1CCOC1.Cc1cccc(-c2ccccc2)c1N.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1-c1cccc(-c2ccccc2)c1N.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1Cl
InChIInChI=1S/C31H23FN2O2.C19H13ClFNO2.C13H13N.C4H8O/c1-20-10-7-16-25(29(20)27-18-8-15-22(31(27)33)21-11-3-2-4-12-21)23-13-5-6-14-24(23)26-17-9-19-28(30(26)32)34(35)36;1-12-6-4-9-15(18(12)20)13-7-2-3-8-14(13)16-10-5-11-17(19(16)21)22(23)24;1-10-6-5-9-12(13(10)14)11-7-3-2-4-8-11;1-2-4-5-3-1/h2-19H,33H2,1H3;2-11H,1H3;2-9H,14H2,1H3;1-4H2
InChIKeyYWZYVHPRMCEAQV-UHFFFAOYSA-N
XLogP18.36
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.67
LogP ≤ 518.36
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'}

Analyze 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 with MolForge

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Related Compounds

1-[2-(2-Chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]-6-phenylaniline;methane;2-methyl-6-phenylaniline;oxolane
CID 164947285
1-[2-(2-Chlorophenyl)phenyl]-2-fluoro-3-nitrobenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline;oxolane
CID 164950927
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
1-(2-Bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane
CID 165020948
2-Chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methylphenyl]aniline;2-methylaniline;oxolane
CID 165028399
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCOC1.Cc1cccc(-c2ccccc2)c1N.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1-c1cccc(-c2ccccc2)c1N.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1Cl.
What is the InChIKey of 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?
The InChIKey is YWZYVHPRMCEAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O2.C19H13ClFNO2.C13H13N.C4H8O/c1-20-10-7-16-25(29(20)27-18-8-15-22(31(27)33)21-11-3-2-4-12-21)23-13-5-6-14-24(23)26-17-9-19-28(30(26)32)34(35)36;1-12-6-4-9-15(18(12)20)13-7-2-3-8-14(13)16-10-5-11-17(19(16)21)22(23)24;1-10-6-5-9-12(13(10)14)11-7-3-2-4-8-11;1-2-4-5-3-1/h2-19H,33H2,1H3;2-11H,1H3;2-9H,14H2,1H3;1-4H2.
What are the key properties of 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?
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 has a molecular weight of 1071.67 g/mol, XLogP of 18.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165104496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).