1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

C26H18F3NO3 — CID 173321598

IUPAC1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H18F3NO3/c27-26(28,29)21-14-15-24(23(17-21)30(31)32)33-22-13-7-12-20(16-22)25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-17,25H
InChIKeyIGHGAYVOIHAQJM-UHFFFAOYSA-N
MW449.43 g/mol
LogP7.59
Rot. Bonds6

About 1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 173321598) has the molecular formula C26H18F3NO3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
PubChem CID173321598
Molecular FormulaC26H18F3NO3
Molecular Weight449.43 g/mol
Exact Mass449.12
IUPAC Name1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H18F3NO3/c27-26(28,29)21-14-15-24(23(17-21)30(31)32)33-22-13-7-12-20(16-22)25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-17,25H
InChIKeyIGHGAYVOIHAQJM-UHFFFAOYSA-N
XLogP7.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 57.59
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
CID 170864800
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
CID 126117622
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
morpholin-4-yl-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone
CID 2900925
[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
CID 56726663
5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126082813
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
N-(4-methoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250349
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508
7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one
CID 1367623

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene (CID 173321598) is 1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is IGHGAYVOIHAQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3NO3/c27-26(28,29)21-14-15-24(23(17-21)30(31)32)33-22-13-7-12-20(16-22)25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-17,25H.
What are the key properties of 1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 449.43 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 173321598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).