2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene

C21H16F3NO3 — CID 71378325

IUPAC2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene
SMILESCc1cc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16F3NO3/c1-14-11-19(9-10-20(14)25(26)27)28-13-15-3-2-4-17(12-15)16-5-7-18(8-6-16)21(22,23)24/h2-12H,13H2,1H3
InChIKeyUXVIQPVWIHQFLD-UHFFFAOYSA-N
MW387.36 g/mol
LogP6.17
Rot. Bonds5

About 2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene

2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene (PubChem CID 71378325) has the molecular formula C21H16F3NO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene.

Molecular Properties

Compound Name2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene
PubChem CID71378325
Molecular FormulaC21H16F3NO3
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene
SMILESCc1cc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16F3NO3/c1-14-11-19(9-10-20(14)25(26)27)28-13-15-3-2-4-17(12-15)16-5-7-18(8-6-16)21(22,23)24/h2-12H,13H2,1H3
InChIKeyUXVIQPVWIHQFLD-UHFFFAOYSA-N
XLogP6.17
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
2-chloro-3-nitro-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridine
CID 177245623
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane
CID 112741628
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346845
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 103758838
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene?
The IUPAC name of 2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene (CID 71378325) is 2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene.
What is the SMILES notation for 2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene?
The canonical SMILES for 2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene is Cc1cc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene?
The InChIKey is UXVIQPVWIHQFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3/c1-14-11-19(9-10-20(14)25(26)27)28-13-15-3-2-4-17(12-15)16-5-7-18(8-6-16)21(22,23)24/h2-12H,13H2,1H3.
What are the key properties of 2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene?
2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene has a molecular weight of 387.36 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene is sourced from PubChem (CID 71378325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).