4-[(2,5-difluorophenyl)methylamino]butanenitrile

C11H12F2N2 — CID 63795516

IUPAC4-[(2,5-difluorophenyl)methylamino]butanenitrile
SMILESN#CCCCNCc1cc(F)ccc1F
InChIInChI=1S/C11H12F2N2/c12-10-3-4-11(13)9(7-10)8-15-6-2-1-5-14/h3-4,7,15H,1-2,6,8H2
InChIKeyBDHUUTLUBMMAQN-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.36
Rot. Bonds5

About 4-[(2,5-difluorophenyl)methylamino]butanenitrile

4-[(2,5-difluorophenyl)methylamino]butanenitrile (PubChem CID 63795516) has the molecular formula C11H12F2N2 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methylamino]butanenitrile
PubChem CID63795516
Molecular FormulaC11H12F2N2
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name4-[(2,5-difluorophenyl)methylamino]butanenitrile
SMILESN#CCCCNCc1cc(F)ccc1F
InChIInChI=1S/C11H12F2N2/c12-10-3-4-11(13)9(7-10)8-15-6-2-1-5-14/h3-4,7,15H,1-2,6,8H2
InChIKeyBDHUUTLUBMMAQN-UHFFFAOYSA-N
XLogP2.36
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-fluoro-2-methylphenyl)methylamino]propanenitrile
CID 107168016
4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile
CID 115231929
2-[(2,5-difluorophenyl)methylamino]ethanethiol
CID 115223933
N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine
CID 104806918
N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
CID 115656482
4-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenoxy]butanenitrile
CID 107696907
4-[(2,5-difluorophenyl)methylamino]-N'-hydroxybutanimidamide
CID 77028287
[(2,5-difluorophenyl)methylamino]methanol
CID 115228968
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
CID 113287510
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
4-[(2,4-dimethylphenyl)methylamino]butanenitrile
CID 115231662

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methylamino]butanenitrile?
The IUPAC name of 4-[(2,5-difluorophenyl)methylamino]butanenitrile (CID 63795516) is 4-[(2,5-difluorophenyl)methylamino]butanenitrile.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methylamino]butanenitrile?
The canonical SMILES for 4-[(2,5-difluorophenyl)methylamino]butanenitrile is N#CCCCNCc1cc(F)ccc1F.
What is the InChIKey of 4-[(2,5-difluorophenyl)methylamino]butanenitrile?
The InChIKey is BDHUUTLUBMMAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2/c12-10-3-4-11(13)9(7-10)8-15-6-2-1-5-14/h3-4,7,15H,1-2,6,8H2.
What are the key properties of 4-[(2,5-difluorophenyl)methylamino]butanenitrile?
4-[(2,5-difluorophenyl)methylamino]butanenitrile has a molecular weight of 210.23 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methylamino]butanenitrile is sourced from PubChem (CID 63795516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).