2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene

C13H7F4NO3 — CID 134626876

IUPAC2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C13H7F4NO3/c14-11-7-9(4-5-12(11)18(19)20)8-2-1-3-10(6-8)21-13(15,16)17/h1-7H
InChIKeyLEVDLIQWHMLJIP-UHFFFAOYSA-N
MW301.19 g/mol
LogP4.30
Rot. Bonds3

About 2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene

2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene (PubChem CID 134626876) has the molecular formula C13H7F4NO3 and a molecular weight of 301.19 g/mol. Its IUPAC name is 2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
PubChem CID134626876
Molecular FormulaC13H7F4NO3
Molecular Weight301.19 g/mol
Exact Mass301.04
IUPAC Name2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C13H7F4NO3/c14-11-7-9(4-5-12(11)18(19)20)8-2-1-3-10(6-8)21-13(15,16)17/h1-7H
InChIKeyLEVDLIQWHMLJIP-UHFFFAOYSA-N
XLogP4.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 54.30
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

2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
1-bromo-2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 155293542
1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 134621037
5-(3-fluoro-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 155581554
1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene
CID 134629842
1-(chloromethyl)-2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118811245
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
1-fluoro-2-methoxy-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118821679
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437
4-[3-(trifluoromethoxy)phenyl]pyridine
CID 46317167
ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633751

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene (CID 134626876) is 2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene is O=[N+]([O-])c1ccc(-c2cccc(OC(F)(F)F)c2)cc1F.
What is the InChIKey of 2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene?
The InChIKey is LEVDLIQWHMLJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4NO3/c14-11-7-9(4-5-12(11)18(19)20)8-2-1-3-10(6-8)21-13(15,16)17/h1-7H.
What are the key properties of 2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene?
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene has a molecular weight of 301.19 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 134626876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).