3-[(2-fluorophenyl)methyl-methylamino]butanenitrile

C12H15FN2 — CID 61360595

IUPAC3-[(2-fluorophenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1ccccc1F
InChIInChI=1S/C12H15FN2/c1-10(7-8-14)15(2)9-11-5-3-4-6-12(11)13/h3-6,10H,7,9H2,1-2H3
InChIKeyGNHJTTJREKDYRO-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.56
Rot. Bonds4

About 3-[(2-fluorophenyl)methyl-methylamino]butanenitrile

3-[(2-fluorophenyl)methyl-methylamino]butanenitrile (PubChem CID 61360595) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-methylamino]butanenitrile
PubChem CID61360595
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name3-[(2-fluorophenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1ccccc1F
InChIInChI=1S/C12H15FN2/c1-10(7-8-14)15(2)9-11-5-3-4-6-12(11)13/h3-6,10H,7,9H2,1-2H3
InChIKeyGNHJTTJREKDYRO-UHFFFAOYSA-N
XLogP2.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 3-[(2-fluorophenyl)methyl-methylamino]butanenitrile (CID 61360595) is 3-[(2-fluorophenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-methylamino]butanenitrile is CC(CC#N)N(C)Cc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-methylamino]butanenitrile?
The InChIKey is GNHJTTJREKDYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2/c1-10(7-8-14)15(2)9-11-5-3-4-6-12(11)13/h3-6,10H,7,9H2,1-2H3.
What are the key properties of 3-[(2-fluorophenyl)methyl-methylamino]butanenitrile?
3-[(2-fluorophenyl)methyl-methylamino]butanenitrile has a molecular weight of 206.26 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 61360595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).