3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile

C14H8F2N2O3 — CID 107670429

IUPAC3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cc(F)cc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C14H8F2N2O3/c15-11-3-10(4-12(6-11)18(19)20)8-21-14-2-1-9(7-17)5-13(14)16/h1-6H,8H2
InChIKeyJDHNOWSBKWFWIQ-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.32
Rot. Bonds4

About 3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile

3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile (PubChem CID 107670429) has the molecular formula C14H8F2N2O3 and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
PubChem CID107670429
Molecular FormulaC14H8F2N2O3
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Name3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(OCc2cc(F)cc([N+](=O)[O-])c2)c(F)c1
InChIInChI=1S/C14H8F2N2O3/c15-11-3-10(4-12(6-11)18(19)20)8-21-14-2-1-9(7-17)5-13(14)16/h1-6H,8H2
InChIKeyJDHNOWSBKWFWIQ-UHFFFAOYSA-N
XLogP3.32
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.32
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'}

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Related Compounds

4-(bromomethyl)-2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]benzene
CID 107691619
4-chloro-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980594
5-bromo-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980595
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzaldehyde
CID 107689434
4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile
CID 107668142
3-fluoro-4-[(5-fluoro-2-nitrophenyl)methoxy]benzonitrile
CID 103792151
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline
CID 115981173
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
CID 156508177
3-fluoro-4-(furan-3-ylmethoxy)benzonitrile
CID 107670468
2-fluoro-1-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylbenzene
CID 107662043

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile (CID 107670429) is 3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile is N#Cc1ccc(OCc2cc(F)cc([N+](=O)[O-])c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile?
The InChIKey is JDHNOWSBKWFWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O3/c15-11-3-10(4-12(6-11)18(19)20)8-21-14-2-1-9(7-17)5-13(14)16/h1-6H,8H2.
What are the key properties of 3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile?
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile has a molecular weight of 290.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile is sourced from PubChem (CID 107670429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).