1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene

C14H9F3N2O4 — CID 22950728

IUPAC1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2O4/c15-14(16,17)10-4-1-3-9(7-10)8-11-12(18(20)21)5-2-6-13(11)19(22)23/h1-7H,8H2
InChIKeyAEXIIIYJZIJQPR-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.11
Rot. Bonds4

About 1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene

1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene (PubChem CID 22950728) has the molecular formula C14H9F3N2O4 and a molecular weight of 326.23 g/mol. Its IUPAC name is 1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
PubChem CID22950728
Molecular FormulaC14H9F3N2O4
Molecular Weight326.23 g/mol
Exact Mass326.05
IUPAC Name1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2O4/c15-14(16,17)10-4-1-3-9(7-10)8-11-12(18(20)21)5-2-6-13(11)19(22)23/h1-7H,8H2
InChIKeyAEXIIIYJZIJQPR-UHFFFAOYSA-N
XLogP4.11
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-nitro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 9339294
3-(2-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 73424015
2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 58897891
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
CID 141273226
(2,4-dinitrophenyl) 2-[[3-(trifluoromethyl)phenyl]methyl]benzoate
CID 162054395
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
2-ethyl-1-nitro-3-(trifluoromethyl)benzene
CID 121426134
2-(5-chloro-2-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]propanenitrile
CID 18476332
6-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
CID 83950321
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The IUPAC name of 1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene (CID 22950728) is 1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene.
What is the SMILES notation for 1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The canonical SMILES for 1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene is O=[N+]([O-])c1cccc([N+](=O)[O-])c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene?
The InChIKey is AEXIIIYJZIJQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O4/c15-14(16,17)10-4-1-3-9(7-10)8-11-12(18(20)21)5-2-6-13(11)19(22)23/h1-7H,8H2.
What are the key properties of 1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene?
1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene has a molecular weight of 326.23 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene is sourced from PubChem (CID 22950728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).