3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile

C15H12F2N2O — CID 107686261

IUPAC3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(COc2ccc(CN)cc2F)c1
InChIInChI=1S/C15H12F2N2O/c16-13-4-11(8-19)3-12(5-13)9-20-15-2-1-10(7-18)6-14(15)17/h1-6H,7,9,18H2
InChIKeyICMHUTDVLVEQQC-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.87
Rot. Bonds4

About 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile

3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile (PubChem CID 107686261) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile
PubChem CID107686261
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(COc2ccc(CN)cc2F)c1
InChIInChI=1S/C15H12F2N2O/c16-13-4-11(8-19)3-12(5-13)9-20-15-2-1-10(7-18)6-14(15)17/h1-6H,7,9,18H2
InChIKeyICMHUTDVLVEQQC-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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile (CID 107686261) is 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(COc2ccc(CN)cc2F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile?
The InChIKey is ICMHUTDVLVEQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c16-13-4-11(8-19)3-12(5-13)9-20-15-2-1-10(7-18)6-14(15)17/h1-6H,7,9,18H2.
What are the key properties of 3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-fluorobenzonitrile?
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-5-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]-5-fluorobenzonitrile is sourced from PubChem (CID 107686261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).