3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile

C15H15FN2O — CID 62648146

IUPAC3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNCc1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C15H15FN2O/c1-11(8-17)9-18-10-14-6-7-15(19-14)12-2-4-13(16)5-3-12/h2-7,11,18H,9-10H2,1H3
InChIKeyDQKRTJSHHNBDME-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.33
Rot. Bonds5

About 3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile

3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile (PubChem CID 62648146) has the molecular formula C15H15FN2O and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile
PubChem CID62648146
Molecular FormulaC15H15FN2O
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNCc1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C15H15FN2O/c1-11(8-17)9-18-10-14-6-7-15(19-14)12-2-4-13(16)5-3-12/h2-7,11,18H,9-10H2,1H3
InChIKeyDQKRTJSHHNBDME-UHFFFAOYSA-N
XLogP3.33
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-1-[4-(propan-2-yloxymethyl)phenyl]methanamine
CID 55738362
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-methylsulfanylethanamine
CID 60663627
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]heptan-1-amine
CID 4723512
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3-methylbut-2-en-1-amine
CID 106180699
(2S)-2-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methylbutan-1-ol
CID 79253494
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-5-methylhexan-2-amine
CID 43080703
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]pent-4-yn-1-amine
CID 103701717
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-1-(furan-2-yl)methanamine
CID 4723536
(E)-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]pent-3-en-1-amine
CID 115629192
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-1-(4-fluorophenyl)methanamine
CID 4723780
2-methyl-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-ol
CID 110905965

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile (CID 62648146) is 3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile is CC(C#N)CNCc1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile?
The InChIKey is DQKRTJSHHNBDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O/c1-11(8-17)9-18-10-14-6-7-15(19-14)12-2-4-13(16)5-3-12/h2-7,11,18H,9-10H2,1H3.
What are the key properties of 3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile?
3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile has a molecular weight of 258.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62648146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).