4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile

C17H17FN2O — CID 62380780

IUPAC4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNCCCOc2ccccc2)c1
InChIInChI=1S/C17H17FN2O/c18-17-8-7-14(12-19)11-15(17)13-20-9-4-10-21-16-5-2-1-3-6-16/h1-3,5-8,11,20H,4,9-10,13H2
InChIKeyYVJZGSZNEVPEBK-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.26
Rot. Bonds7

About 4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile

4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile (PubChem CID 62380780) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
PubChem CID62380780
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNCCCOc2ccccc2)c1
InChIInChI=1S/C17H17FN2O/c18-17-8-7-14(12-19)11-15(17)13-20-9-4-10-21-16-5-2-1-3-6-16/h1-3,5-8,11,20H,4,9-10,13H2
InChIKeyYVJZGSZNEVPEBK-UHFFFAOYSA-N
XLogP3.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.26
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

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4-fluoro-3-[(3-methylsulfanylpropylamino)methyl]benzonitrile
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4-[3-(benzylamino)propoxy]-3-fluorobenzonitrile
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4-fluoro-3-[(5-methylhexylamino)methyl]benzonitrile
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CID 28586852
3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile
CID 55261259
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
4-fluoro-3-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 60716205
3-[[2-(4-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 60716219
N-[(3-bromo-4-fluorophenyl)methyl]-3-phenoxypropan-1-amine
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N-[2-[(5-cyano-2-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 43546043

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile (CID 62380780) is 4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile is N#Cc1ccc(F)c(CNCCCOc2ccccc2)c1.
What is the InChIKey of 4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile?
The InChIKey is YVJZGSZNEVPEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-17-8-7-14(12-19)11-15(17)13-20-9-4-10-21-16-5-2-1-3-6-16/h1-3,5-8,11,20H,4,9-10,13H2.
What are the key properties of 4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile?
4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-phenoxypropylamino)methyl]benzonitrile is sourced from PubChem (CID 62380780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).