1-nitro-3-(trifluoromethoxy)benzene

C7H4F3NO3 — CID 2777297

IUPAC1-nitro-3-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C7H4F3NO3/c8-7(9,10)14-6-3-1-2-5(4-6)11(12)13/h1-4H
InChIKeyQBWJNDOQIAARBT-UHFFFAOYSA-N
MW207.11 g/mol
LogP2.49
Rot. Bonds2

About 1-nitro-3-(trifluoromethoxy)benzene

1-nitro-3-(trifluoromethoxy)benzene (PubChem CID 2777297) has the molecular formula C7H4F3NO3 and a molecular weight of 207.11 g/mol. Its IUPAC name is 1-nitro-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-nitro-3-(trifluoromethoxy)benzene
PubChem CID2777297
Molecular FormulaC7H4F3NO3
Molecular Weight207.11 g/mol
Exact Mass207.01
IUPAC Name1-nitro-3-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C7H4F3NO3/c8-7(9,10)14-6-3-1-2-5(4-6)11(12)13/h1-4H
InChIKeyQBWJNDOQIAARBT-UHFFFAOYSA-N
XLogP2.49
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 52.49
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

3-Nitrophenol
CID 11137
2-Methoxy-4-nitroaniline
CID 7337
4-Nitroanisole
CID 7485
Sodium 5-nitroguaiacolate
CID 3017748
2,5-Dimethoxynitrobenzene
CID 66639
Benzene, 1-methoxy-3,5-dinitro-
CID 79231
3-(Trifluoromethoxy)aniline
CID 73753
3-Nitroanisole
CID 11140
1,2-Dimethoxy-4-nitrobenzene
CID 69728
4-(Difluoromethoxy)nitrobenzene
CID 2737014
3-(1,1,2,2-Tetrafluoroethoxy)aniline
CID 70023
1-(Ethenyloxy)-4-nitrobenzene
CID 119042

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-nitro-3-(trifluoromethoxy)benzene (CID 2777297) is 1-nitro-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-nitro-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-nitro-3-(trifluoromethoxy)benzene is O=[N+]([O-])c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-nitro-3-(trifluoromethoxy)benzene?
The InChIKey is QBWJNDOQIAARBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO3/c8-7(9,10)14-6-3-1-2-5(4-6)11(12)13/h1-4H.
What are the key properties of 1-nitro-3-(trifluoromethoxy)benzene?
1-nitro-3-(trifluoromethoxy)benzene has a molecular weight of 207.11 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 2777297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).