4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene

C14H10F3NO3 — CID 116790912

IUPAC4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC(F)(F)c2ccccc2)cc1F
InChIInChI=1S/C14H10F3NO3/c15-12-8-11(6-7-13(12)18(19)20)21-9-14(16,17)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyYQVWGOQAFNFQPC-UHFFFAOYSA-N
MW297.23 g/mol
LogP3.90
Rot. Bonds5

About 4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene

4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene (PubChem CID 116790912) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene
PubChem CID116790912
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OCC(F)(F)c2ccccc2)cc1F
InChIInChI=1S/C14H10F3NO3/c15-12-8-11(6-7-13(12)18(19)20)21-9-14(16,17)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyYQVWGOQAFNFQPC-UHFFFAOYSA-N
XLogP3.90
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene?
The IUPAC name of 4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene (CID 116790912) is 4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene.
What is the SMILES notation for 4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene?
The canonical SMILES for 4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene is O=[N+]([O-])c1ccc(OCC(F)(F)c2ccccc2)cc1F.
What is the InChIKey of 4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene?
The InChIKey is YQVWGOQAFNFQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c15-12-8-11(6-7-13(12)18(19)20)21-9-14(16,17)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene?
4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene has a molecular weight of 297.23 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-2-phenylethoxy)-2-fluoro-1-nitrobenzene is sourced from PubChem (CID 116790912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).