4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile

C17H13FN2O — CID 65201682

IUPAC4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(C#CCN)c(F)c2)cc1
InChIInChI=1S/C17H13FN2O/c18-17-10-16(8-7-15(17)2-1-9-19)21-12-14-5-3-13(11-20)4-6-14/h3-8,10H,9,12,19H2
InChIKeyQIZFBTJLNYSABH-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.59
Rot. Bonds3

About 4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile

4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile (PubChem CID 65201682) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile
PubChem CID65201682
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(C#CCN)c(F)c2)cc1
InChIInChI=1S/C17H13FN2O/c18-17-10-16(8-7-15(17)2-1-9-19)21-12-14-5-3-13(11-20)4-6-14/h3-8,10H,9,12,19H2
InChIKeyQIZFBTJLNYSABH-UHFFFAOYSA-N
XLogP2.59
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3,5-dimethylphenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65202205
3-[4-[(2,5-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201829
3-[4-[(2,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201874
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 114857409
3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83134488
3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 82914917
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 103040611
4-[4-[(4-fluorophenyl)methoxy]phenyl]benzonitrile
CID 7670853
3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63649226
4-[[4-(aminomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107686277

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile (CID 65201682) is 4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(C#CCN)c(F)c2)cc1.
What is the InChIKey of 4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile?
The InChIKey is QIZFBTJLNYSABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O/c18-17-10-16(8-7-15(17)2-1-9-19)21-12-14-5-3-13(11-20)4-6-14/h3-8,10H,9,12,19H2.
What are the key properties of 4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile?
4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile has a molecular weight of 280.30 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-aminoprop-1-ynyl)-3-fluorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 65201682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).