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

C9H7F4NO3 — CID 125116191

IUPAC1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene
SMILESCCOc1ccc(C(F)(F)F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F4NO3/c1-2-17-6-4-3-5(9(11,12)13)7(10)8(6)14(15)16/h3-4H,2H2,1H3
InChIKeyJZIZHRNQMNEDKM-UHFFFAOYSA-N
MW253.15 g/mol
LogP3.15
Rot. Bonds3

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

1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 125116191) has the molecular formula C9H7F4NO3 and a molecular weight of 253.15 g/mol. Its IUPAC name is 1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene
PubChem CID125116191
Molecular FormulaC9H7F4NO3
Molecular Weight253.15 g/mol
Exact Mass253.04
IUPAC Name1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene
SMILESCCOc1ccc(C(F)(F)F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F4NO3/c1-2-17-6-4-3-5(9(11,12)13)7(10)8(6)14(15)16/h3-4H,2H2,1H3
InChIKeyJZIZHRNQMNEDKM-UHFFFAOYSA-N
XLogP3.15
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 53.15
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

1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171033763
4-ethoxy-2-fluoro-3-nitrobenzenesulfonyl chloride
CID 172969626
1-ethoxy-3-nitro-4-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003667
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238
2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene
CID 125116419
1-ethoxy-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene
CID 158664029
1-ethoxy-3-iodo-2-nitrobenzene
CID 135336837
1-ethoxy-4-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003917
3-fluoro-2-nitro-4-(trifluoromethyl)pyridine
CID 131072337
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
CID 174921515
4-ethoxy-3-nitro-1H-pyridin-2-one
CID 167456607
2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene
CID 174456095

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene (CID 125116191) is 1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene is CCOc1ccc(C(F)(F)F)c(F)c1[N+](=O)[O-].
What is the InChIKey of 1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is JZIZHRNQMNEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO3/c1-2-17-6-4-3-5(9(11,12)13)7(10)8(6)14(15)16/h3-4H,2H2,1H3.
What are the key properties of 1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene?
1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 253.15 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-fluoro-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 125116191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).