3,5-difluoro-4-(4-methoxybutylamino)benzonitrile

C12H14F2N2O — CID 78988381

IUPAC3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
SMILESCOCCCCNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H14F2N2O/c1-17-5-3-2-4-16-12-10(13)6-9(8-15)7-11(12)14/h6-7,16H,2-5H2,1H3
InChIKeyXJWOSLUFCCOQGS-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.67
Rot. Bonds6

About 3,5-difluoro-4-(4-methoxybutylamino)benzonitrile

3,5-difluoro-4-(4-methoxybutylamino)benzonitrile (PubChem CID 78988381) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 3,5-difluoro-4-(4-methoxybutylamino)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
PubChem CID78988381
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
SMILESCOCCCCNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H14F2N2O/c1-17-5-3-2-4-16-12-10(13)6-9(8-15)7-11(12)14/h6-7,16H,2-5H2,1H3
InChIKeyXJWOSLUFCCOQGS-UHFFFAOYSA-N
XLogP2.67
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(4-methoxybutylamino)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(4-methoxybutylamino)benzonitrile (CID 78988381) is 3,5-difluoro-4-(4-methoxybutylamino)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(4-methoxybutylamino)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(4-methoxybutylamino)benzonitrile is COCCCCNc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-(4-methoxybutylamino)benzonitrile?
The InChIKey is XJWOSLUFCCOQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-17-5-3-2-4-16-12-10(13)6-9(8-15)7-11(12)14/h6-7,16H,2-5H2,1H3.
What are the key properties of 3,5-difluoro-4-(4-methoxybutylamino)benzonitrile?
3,5-difluoro-4-(4-methoxybutylamino)benzonitrile has a molecular weight of 240.25 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(4-methoxybutylamino)benzonitrile is sourced from PubChem (CID 78988381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).