4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile

C13H17FN2 — CID 115232077

IUPAC4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile
SMILESCN(CCCC#N)CCc1cccc(F)c1
InChIInChI=1S/C13H17FN2/c1-16(9-3-2-8-15)10-7-12-5-4-6-13(14)11-12/h4-6,11H,2-3,7,9-10H2,1H3
InChIKeyZXOQLTXXFGJCOP-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.60
Rot. Bonds6

About 4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile

4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile (PubChem CID 115232077) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile
PubChem CID115232077
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile
SMILESCN(CCCC#N)CCc1cccc(F)c1
InChIInChI=1S/C13H17FN2/c1-16(9-3-2-8-15)10-7-12-5-4-6-13(14)11-12/h4-6,11H,2-3,7,9-10H2,1H3
InChIKeyZXOQLTXXFGJCOP-UHFFFAOYSA-N
XLogP2.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-fluorophenyl)ethyl-methylamino]propan-1-ol
CID 115217213
4-[2-(3-fluorophenyl)ethyl-methylamino]butan-1-ol
CID 115217920
N'-[2-(3-fluorophenyl)ethyl]-N',2-dimethylpropane-1,3-diamine
CID 115198892
1-[2-(3-fluorophenyl)ethyl]-1-methylhydrazine
CID 105433799
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539
4-[methyl-[2-(2-methylphenyl)ethyl]amino]butanenitrile
CID 115232074
N,N-bis(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 86911190
2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]butan-1-ol
CID 115251116
4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl-methylamino]butanenitrile
CID 115232083
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989
3-(3-fluorophenyl)-N-methyl-N-prop-1-ynylpropan-1-amine
CID 67925323
2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250452

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile?
The IUPAC name of 4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile (CID 115232077) is 4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile is CN(CCCC#N)CCc1cccc(F)c1.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile?
The InChIKey is ZXOQLTXXFGJCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-16(9-3-2-8-15)10-7-12-5-4-6-13(14)11-12/h4-6,11H,2-3,7,9-10H2,1H3.
What are the key properties of 4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile?
4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile has a molecular weight of 220.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethyl-methylamino]butanenitrile is sourced from PubChem (CID 115232077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).