3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile

C15H12F2N2O — CID 107686265

IUPAC3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2ccc(CN)cc2F)c1F
InChIInChI=1S/C15H12F2N2O/c16-13-6-10(7-18)4-5-14(13)20-9-12-3-1-2-11(8-19)15(12)17/h1-6H,7,9,18H2
InChIKeyCKUVEGYBTOROQS-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.87
Rot. Bonds4

About 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile

3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107686265) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107686265
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2ccc(CN)cc2F)c1F
InChIInChI=1S/C15H12F2N2O/c16-13-6-10(7-18)4-5-14(13)20-9-12-3-1-2-11(8-19)15(12)17/h1-6H,7,9,18H2
InChIKeyCKUVEGYBTOROQS-UHFFFAOYSA-N
XLogP2.87
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107119201
[4-[(2-chloro-3-fluorophenyl)methoxy]-3-fluorophenyl]methanamine
CID 107686266
4-[[4-(aminomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107686277
[4-[(2,3-dichlorophenyl)methoxy]-3-fluorophenyl]methanamine
CID 107686326
3-[(4-amino-2-chlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113722
3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
[4-[(2-bromophenyl)methoxy]-3-fluorophenyl]methanamine
CID 82828276
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113784
3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107114250
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107118657

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile (CID 107686265) is 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile is N#Cc1cccc(COc2ccc(CN)cc2F)c1F.
What is the InChIKey of 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is CKUVEGYBTOROQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c16-13-6-10(7-18)4-5-14(13)20-9-12-3-1-2-11(8-19)15(12)17/h1-6H,7,9,18H2.
What are the key properties of 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile?
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 274.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107686265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).