1-methoxy-3-nitro-5-(trifluoromethyl)benzene

C8H6F3NO3 — CID 520597

IUPAC1-methoxy-3-nitro-5-(trifluoromethyl)benzene
SMILESCOc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO3/c1-15-7-3-5(8(9,10)11)2-6(4-7)12(13)14/h2-4H,1H3
InChIKeyNCPVPJVRLLHBEL-UHFFFAOYSA-N
MW221.13 g/mol
LogP2.62
Rot. Bonds2

About 1-methoxy-3-nitro-5-(trifluoromethyl)benzene

1-methoxy-3-nitro-5-(trifluoromethyl)benzene (PubChem CID 520597) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 1-methoxy-3-nitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-methoxy-3-nitro-5-(trifluoromethyl)benzene
PubChem CID520597
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name1-methoxy-3-nitro-5-(trifluoromethyl)benzene
SMILESCOc1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO3/c1-15-7-3-5(8(9,10)11)2-6(4-7)12(13)14/h2-4H,1H3
InChIKeyNCPVPJVRLLHBEL-UHFFFAOYSA-N
XLogP2.62
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 52.62
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-Methyl-4-nitroanisole
CID 79330
3-Nitroanisole
CID 11140
4-Methoxy-2-nitrobenzonitrile
CID 288665
Benzene, 2-methoxy-1-methyl-4-nitro-
CID 83159
1-Fluoro-4-methoxy-2-nitrobenzene
CID 565653
4-Nitro-2-(trifluoromethyl)anisole
CID 69562
2-Nitro-4-trifluoromethylanisole
CID 96748
(E)-3-Methoxy-4'-nitrostilbene
CID 6440430
1-Fluoro-3-methoxy-5-nitrobenzene
CID 269074
2-Methyl-3-nitroanisole
CID 78554
4-Methyl-3-nitroanisole
CID 87137
5-(Trifluoromethyl)-m-anisidine
CID 605671

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-nitro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-methoxy-3-nitro-5-(trifluoromethyl)benzene (CID 520597) is 1-methoxy-3-nitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-methoxy-3-nitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-methoxy-3-nitro-5-(trifluoromethyl)benzene is COc1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 1-methoxy-3-nitro-5-(trifluoromethyl)benzene?
The InChIKey is NCPVPJVRLLHBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-15-7-3-5(8(9,10)11)2-6(4-7)12(13)14/h2-4H,1H3.
What are the key properties of 1-methoxy-3-nitro-5-(trifluoromethyl)benzene?
1-methoxy-3-nitro-5-(trifluoromethyl)benzene has a molecular weight of 221.13 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-nitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 520597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).