4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene

C16H11F6NO3 — CID 175518362

IUPAC4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene
SMILESO=[N+]([O-])c1ccc(OC(Cc2ccccc2)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H11F6NO3/c17-15(18,19)12-9-11(23(24)25)6-7-13(12)26-14(16(20,21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2
InChIKeyQDTBCVYRNYDRMM-UHFFFAOYSA-N
MW379.26 g/mol
LogP5.17
Rot. Bonds5

About 4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene

4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene (PubChem CID 175518362) has the molecular formula C16H11F6NO3 and a molecular weight of 379.26 g/mol. Its IUPAC name is 4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene.

Molecular Properties

Compound Name4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene
PubChem CID175518362
Molecular FormulaC16H11F6NO3
Molecular Weight379.26 g/mol
Exact Mass379.06
IUPAC Name4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene
SMILESO=[N+]([O-])c1ccc(OC(Cc2ccccc2)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C16H11F6NO3/c17-15(18,19)12-9-11(23(24)25)6-7-13(12)26-14(16(20,21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2
InChIKeyQDTBCVYRNYDRMM-UHFFFAOYSA-N
XLogP5.17
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.26
LogP ≤ 55.17
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'}

Analyze 4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene?
The IUPAC name of 4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene (CID 175518362) is 4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene.
What is the SMILES notation for 4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene?
The canonical SMILES for 4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene is O=[N+]([O-])c1ccc(OC(Cc2ccccc2)C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene?
The InChIKey is QDTBCVYRNYDRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO3/c17-15(18,19)12-9-11(23(24)25)6-7-13(12)26-14(16(20,21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2.
What are the key properties of 4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene?
4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene has a molecular weight of 379.26 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(trifluoromethyl)-1-(1,1,1-trifluoro-3-phenylpropan-2-yl)oxybenzene is sourced from PubChem (CID 175518362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).