2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile

C17H16F2N2O2 — CID 75370292

IUPAC2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc(COCCO)c(F)c1
InChIInChI=1S/C17H16F2N2O2/c18-15-2-1-3-17(14(15)9-20)21-10-12-4-5-13(16(19)8-12)11-23-7-6-22/h1-5,8,21-22H,6-7,10-11H2
InChIKeyCNAFUTZUNGREHF-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.96
Rot. Bonds7

About 2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile

2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile (PubChem CID 75370292) has the molecular formula C17H16F2N2O2 and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile
PubChem CID75370292
Molecular FormulaC17H16F2N2O2
Molecular Weight318.32 g/mol
Exact Mass318.12
IUPAC Name2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile
SMILESN#Cc1c(F)cccc1NCc1ccc(COCCO)c(F)c1
InChIInChI=1S/C17H16F2N2O2/c18-15-2-1-3-17(14(15)9-20)21-10-12-4-5-13(16(19)8-12)11-23-7-6-22/h1-5,8,21-22H,6-7,10-11H2
InChIKeyCNAFUTZUNGREHF-UHFFFAOYSA-N
XLogP2.96
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-3-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 78982287
2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile
CID 52679192
2-[(4-bromo-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580240
2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile
CID 43580160
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
4-[(2-cyano-3-fluoroanilino)methyl]benzamide
CID 43399540
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
CID 114479886
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
2-fluoro-6-(5-hydroxypentylamino)benzonitrile
CID 62227529
2-[(2-chloro-6-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580270
2-[(4-fluoro-3-methylphenyl)methylamino]-6-methylbenzonitrile
CID 107803347

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile (CID 75370292) is 2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile is N#Cc1c(F)cccc1NCc1ccc(COCCO)c(F)c1.
What is the InChIKey of 2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile?
The InChIKey is CNAFUTZUNGREHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2/c18-15-2-1-3-17(14(15)9-20)21-10-12-4-5-13(16(19)8-12)11-23-7-6-22/h1-5,8,21-22H,6-7,10-11H2.
What are the key properties of 2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile?
2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile has a molecular weight of 318.32 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 75370292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).