5-fluoro-2-(3-methoxypropylamino)benzonitrile

C11H13FN2O — CID 63674796

IUPAC5-fluoro-2-(3-methoxypropylamino)benzonitrile
SMILESCOCCCNc1ccc(F)cc1C#N
InChIInChI=1S/C11H13FN2O/c1-15-6-2-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyUASHVGIATPVZHC-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.15
Rot. Bonds5

About 5-fluoro-2-(3-methoxypropylamino)benzonitrile

5-fluoro-2-(3-methoxypropylamino)benzonitrile (PubChem CID 63674796) has the molecular formula C11H13FN2O and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-fluoro-2-(3-methoxypropylamino)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(3-methoxypropylamino)benzonitrile
PubChem CID63674796
Molecular FormulaC11H13FN2O
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name5-fluoro-2-(3-methoxypropylamino)benzonitrile
SMILESCOCCCNc1ccc(F)cc1C#N
InChIInChI=1S/C11H13FN2O/c1-15-6-2-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7,14H,2,5-6H2,1H3
InChIKeyUASHVGIATPVZHC-UHFFFAOYSA-N
XLogP2.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.15
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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Related Compounds

methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
5-fluoro-2-(2-phenoxyethylamino)benzonitrile
CID 63674810
5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791
4-(2-cyano-4-fluoroanilino)butanamide
CID 55248881
2,4-difluoro-N-(4-methoxybutyl)aniline
CID 115776867
4-(2-cyano-4-fluoroanilino)-N-methylbutanamide
CID 82015205
5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
CID 115657623
5-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
CID 63827205
5-fluoro-2-(2-methoxyethylsulfamoylamino)benzonitrile
CID 114815174
2-bromo-N-[3-(2-cyano-4-fluoroanilino)propyl]-5-methoxybenzamide
CID 133321487

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methoxypropylamino)benzonitrile?
The IUPAC name of 5-fluoro-2-(3-methoxypropylamino)benzonitrile (CID 63674796) is 5-fluoro-2-(3-methoxypropylamino)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(3-methoxypropylamino)benzonitrile?
The canonical SMILES for 5-fluoro-2-(3-methoxypropylamino)benzonitrile is COCCCNc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-(3-methoxypropylamino)benzonitrile?
The InChIKey is UASHVGIATPVZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O/c1-15-6-2-5-14-11-4-3-10(12)7-9(11)8-13/h3-4,7,14H,2,5-6H2,1H3.
What are the key properties of 5-fluoro-2-(3-methoxypropylamino)benzonitrile?
5-fluoro-2-(3-methoxypropylamino)benzonitrile has a molecular weight of 208.24 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methoxypropylamino)benzonitrile is sourced from PubChem (CID 63674796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).