2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile

C12H15FN2O — CID 107692608

IUPAC2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(CCN)cc1F
InChIInChI=1S/C12H15FN2O/c1-2-10(8-15)16-12-4-3-9(5-6-14)7-11(12)13/h3-4,7,10H,2,5-6,14H2,1H3
InChIKeyVBXUWHNQPKEAKI-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.01
Rot. Bonds5

About 2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile

2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile (PubChem CID 107692608) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile
PubChem CID107692608
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(CCN)cc1F
InChIInChI=1S/C12H15FN2O/c1-2-10(8-15)16-12-4-3-9(5-6-14)7-11(12)13/h3-4,7,10H,2,5-6,14H2,1H3
InChIKeyVBXUWHNQPKEAKI-UHFFFAOYSA-N
XLogP2.01
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(chloromethyl)-2-fluorophenoxy]butanenitrile
CID 107691257
4-(1-cyanopropoxy)-3-fluorobenzenesulfonyl chloride
CID 82918014
2-[4-(2-aminoethyl)-2-fluorophenoxy]propanamide
CID 107692552
2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
CID 107700813
2-[2-fluoro-4-(hydroxymethyl)phenoxy]propanenitrile
CID 107690970
2-(3-fluoro-4-methylsulfanylphenyl)ethanamine
CID 63818354
2-[3-fluoro-4-(2-methoxyethoxy)phenyl]ethanamine
CID 107692598
2-[4-(2-aminoethyl)-2-fluorophenoxy]-N-tert-butylpropanamide
CID 107692686
2-[4-(2-aminoethyl)-2-fluorophenoxy]-N-(2-methylpropyl)propanamide
CID 107692828
2-[4-(2-ethoxyphenoxy)-3-fluorophenyl]ethanamine
CID 63817515
4-[[4-(2-aminoethyl)-2-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107692723
2-[4-(4-bromo-2-fluorophenoxy)-3-fluorophenyl]ethanamine
CID 55238749

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile?
The IUPAC name of 2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile (CID 107692608) is 2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile.
What is the SMILES notation for 2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile?
The canonical SMILES for 2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile is CCC(C#N)Oc1ccc(CCN)cc1F.
What is the InChIKey of 2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile?
The InChIKey is VBXUWHNQPKEAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-2-10(8-15)16-12-4-3-9(5-6-14)7-11(12)13/h3-4,7,10H,2,5-6,14H2,1H3.
What are the key properties of 2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile?
2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile has a molecular weight of 222.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)-2-fluorophenoxy]butanenitrile is sourced from PubChem (CID 107692608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).