1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene

C10H7F6NO4 — CID 171003667

IUPAC1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
SMILESCCOc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H7F6NO4/c1-2-20-5-3-4-6(21-10(14,15)16)8(17(18)19)7(5)9(11,12)13/h3-4H,2H2,1H3
InChIKeyATLNAORQKCEOIB-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.91
Rot. Bonds4

About 1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene

1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene (PubChem CID 171003667) has the molecular formula C10H7F6NO4 and a molecular weight of 319.16 g/mol. Its IUPAC name is 1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
PubChem CID171003667
Molecular FormulaC10H7F6NO4
Molecular Weight319.16 g/mol
Exact Mass319.03
IUPAC Name1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
SMILESCCOc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C10H7F6NO4/c1-2-20-5-3-4-6(21-10(14,15)16)8(17(18)19)7(5)9(11,12)13/h3-4H,2H2,1H3
InChIKeyATLNAORQKCEOIB-UHFFFAOYSA-N
XLogP3.91
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.91
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'}

Analyze 1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

1-ethoxy-5-nitro-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003817
1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene
CID 125116191
1-ethoxy-4-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003917
1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171033763
2-ethyl-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969124
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
CID 118819026
2-[3-nitro-5-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 133087630
1-ethoxy-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 170999647
1-ethoxy-4-iodo-2-(trifluoromethoxy)-3-(trifluoromethyl)benzene
CID 171003964
ethyl 3-hydroxy-4-nitro-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680855
1-iodo-2-nitro-3-(trifluoromethoxy)benzene
CID 118807896
4-ethoxy-3-nitro-1H-pyridin-2-one
CID 167456607

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene (CID 171003667) is 1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene is CCOc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
The InChIKey is ATLNAORQKCEOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6NO4/c1-2-20-5-3-4-6(21-10(14,15)16)8(17(18)19)7(5)9(11,12)13/h3-4H,2H2,1H3.
What are the key properties of 1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene?
1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene has a molecular weight of 319.16 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 171003667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).