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

C55H49ClF2N4O5 — CID 165028399

IUPAC2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methylphenyl]aniline;2-methylaniline;oxolane
SMILESC1CCOC1.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1-c1ccccc1N.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1Cl.Cc1ccccc1N
InChIInChI=1S/C25H19FN2O2.C19H13ClFNO2.C7H9N.C4H8O/c1-16-8-6-12-19(24(16)21-11-4-5-14-22(21)27)17-9-2-3-10-18(17)20-13-7-15-23(25(20)26)28(29)30;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;1-6-4-2-3-5-7(6)8;1-2-4-5-3-1/h2-15H,27H2,1H3;2-11H,1H3;2-5H,8H2,1H3;1-4H2
InChIKeyMGGKYVWLLCZKHS-UHFFFAOYSA-N
MW919.47 g/mol
LogP15.03
Rot. Bonds7

About 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

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 (PubChem CID 165028399) has the molecular formula C55H49ClF2N4O5 and a molecular weight of 919.47 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]aniline;2-methylaniline;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]aniline;2-methylaniline;oxolane
PubChem CID165028399
Molecular FormulaC55H49ClF2N4O5
Molecular Weight919.47 g/mol
Exact Mass918.34
IUPAC Name2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;2-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]-6-methylphenyl]aniline;2-methylaniline;oxolane
SMILESC1CCOC1.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1-c1ccccc1N.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1Cl.Cc1ccccc1N
InChIInChI=1S/C25H19FN2O2.C19H13ClFNO2.C7H9N.C4H8O/c1-16-8-6-12-19(24(16)21-11-4-5-14-22(21)27)17-9-2-3-10-18(17)20-13-7-15-23(25(20)26)28(29)30;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;1-6-4-2-3-5-7(6)8;1-2-4-5-3-1/h2-15H,27H2,1H3;2-11H,1H3;2-5H,8H2,1H3;1-4H2
InChIKeyMGGKYVWLLCZKHS-UHFFFAOYSA-N
XLogP15.03
TPSA147.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.47
LogP ≤ 515.03
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 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?
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]aniline;2-methylaniline;oxolane (CID 165028399) is 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.
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]aniline;2-methylaniline;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]aniline;2-methylaniline;oxolane is C1CCOC1.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1-c1ccccc1N.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1Cl.Cc1ccccc1N.
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]aniline;2-methylaniline;oxolane?
The InChIKey is MGGKYVWLLCZKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O2.C19H13ClFNO2.C7H9N.C4H8O/c1-16-8-6-12-19(24(16)21-11-4-5-14-22(21)27)17-9-2-3-10-18(17)20-13-7-15-23(25(20)26)28(29)30;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;1-6-4-2-3-5-7(6)8;1-2-4-5-3-1/h2-15H,27H2,1H3;2-11H,1H3;2-5H,8H2,1H3;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]aniline;2-methylaniline;oxolane?
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 has a molecular weight of 919.47 g/mol, XLogP of 15.03, 7 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]aniline;2-methylaniline;oxolane is sourced from PubChem (CID 165028399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).