2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile

C9H9FN2O — CID 107686306

IUPAC2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile
SMILESN#CCOc1ccc(CN)cc1F
InChIInChI=1S/C9H9FN2O/c10-8-5-7(6-12)1-2-9(8)13-4-3-11/h1-2,5H,4,6,12H2
InChIKeyAKUDUSGFJXTBPX-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.19
Rot. Bonds3

About 2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile

2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile (PubChem CID 107686306) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile
PubChem CID107686306
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile
SMILESN#CCOc1ccc(CN)cc1F
InChIInChI=1S/C9H9FN2O/c10-8-5-7(6-12)1-2-9(8)13-4-3-11/h1-2,5H,4,6,12H2
InChIKeyAKUDUSGFJXTBPX-UHFFFAOYSA-N
XLogP1.19
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(aminomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107686277
2-(4-bromo-2-fluorophenoxy)acetonitrile
CID 43084322
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
3-[4-(aminomethyl)-2-fluorophenoxy]propan-1-ol
CID 43152166
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107686265
(4-but-3-enoxy-3-fluorophenyl)methanamine
CID 107686236
2-[4-(aminomethyl)-2-fluorophenoxy]-N,N-dimethylethanamine
CID 61101901
[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]methanamine
CID 107686331
[3-fluoro-4-(2-phenoxyethoxy)phenyl]methanamine
CID 28965923
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
2-(4-amino-2,5-difluorophenoxy)acetonitrile
CID 63600040
[3-fluoro-4-[(E)-3-phenylprop-2-enoxy]phenyl]methanamine
CID 107686405

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile?
The IUPAC name of 2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile (CID 107686306) is 2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile?
The canonical SMILES for 2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile is N#CCOc1ccc(CN)cc1F.
What is the InChIKey of 2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile?
The InChIKey is AKUDUSGFJXTBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O/c10-8-5-7(6-12)1-2-9(8)13-4-3-11/h1-2,5H,4,6,12H2.
What are the key properties of 2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile?
2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile has a molecular weight of 180.18 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile is sourced from PubChem (CID 107686306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).