3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile

C14H8F2N2O3 — CID 104831710

IUPAC3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2c(F)cccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H8F2N2O3/c15-11-2-1-3-13(18(19)20)14(11)21-8-10-5-4-9(7-17)6-12(10)16/h1-6H,8H2
InChIKeyVVXFMJGVKCGUPC-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.32
Rot. Bonds4

About 3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile

3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile (PubChem CID 104831710) has the molecular formula C14H8F2N2O3 and a molecular weight of 290.23 g/mol. Its IUPAC name is 3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile
PubChem CID104831710
Molecular FormulaC14H8F2N2O3
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Name3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2c(F)cccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H8F2N2O3/c15-11-2-1-3-13(18(19)20)14(11)21-8-10-5-4-9(7-17)6-12(10)16/h1-6H,8H2
InChIKeyVVXFMJGVKCGUPC-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'}

Analyze 3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile 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

4-[[2-(aminomethyl)-6-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 115952042
3-chloro-4-[(2-methyl-6-nitrophenoxy)methyl]benzonitrile
CID 102665964
3-chloro-4-(2-fluoro-6-nitrophenoxy)benzonitrile
CID 104831691
8-nitronaphthalene-2-carbonitrile
CID 12060830
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
3-fluoro-4-[(5-fluoro-2-nitrophenyl)methoxy]benzonitrile
CID 103792151
3-fluoro-4-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 43235125
3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 115956787
2-fluoro-6-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
CID 107348702
4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115951804
4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115956515
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile (CID 104831710) is 3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile is N#Cc1ccc(COc2c(F)cccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile?
The InChIKey is VVXFMJGVKCGUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O3/c15-11-2-1-3-13(18(19)20)14(11)21-8-10-5-4-9(7-17)6-12(10)16/h1-6H,8H2.
What are the key properties of 3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile?
3-fluoro-4-[(2-fluoro-6-nitrophenoxy)methyl]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-[(2-fluoro-6-nitrophenoxy)methyl]benzonitrile is sourced from PubChem (CID 104831710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).