4-[3-(3-fluorophenyl)propylamino]benzonitrile

C16H15FN2 — CID 133295929

IUPAC4-[3-(3-fluorophenyl)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCc2cccc(F)c2)cc1
InChIInChI=1S/C16H15FN2/c17-15-5-1-3-13(11-15)4-2-10-19-16-8-6-14(12-18)7-9-16/h1,3,5-9,11,19H,2,4,10H2
InChIKeyCKYSBOQWZWDEAV-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.74
Rot. Bonds5

About 4-[3-(3-fluorophenyl)propylamino]benzonitrile

4-[3-(3-fluorophenyl)propylamino]benzonitrile (PubChem CID 133295929) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)propylamino]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)propylamino]benzonitrile
PubChem CID133295929
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name4-[3-(3-fluorophenyl)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCc2cccc(F)c2)cc1
InChIInChI=1S/C16H15FN2/c17-15-5-1-3-13(11-15)4-2-10-19-16-8-6-14(12-18)7-9-16/h1,3,5-9,11,19H,2,4,10H2
InChIKeyCKYSBOQWZWDEAV-UHFFFAOYSA-N
XLogP3.74
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.74
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

6-[3-(3-fluorophenyl)propylamino]pyridine-3-carbonitrile
CID 133294986
N-[3-(3-fluorophenyl)propyl]aniline
CID 90949937
3-[4-(4-nitroanilino)butyl]benzonitrile
CID 57030778
N-[4-(4-cyanoanilino)phenyl]-2-(3-fluorophenyl)acetamide
CID 112990067
4-(3-cyanopropylamino)benzonitrile
CID 28582716
N-[2-(4-cyanoanilino)-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 113002054
2-(4-cyanoanilino)-N-(3-phenylpropyl)acetamide
CID 31667205
3-[(3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760064
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
4-(decylamino)benzonitrile
CID 23349332
4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile
CID 56525604
3-cyano-N-[2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 26545327

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)propylamino]benzonitrile?
The IUPAC name of 4-[3-(3-fluorophenyl)propylamino]benzonitrile (CID 133295929) is 4-[3-(3-fluorophenyl)propylamino]benzonitrile.
What is the SMILES notation for 4-[3-(3-fluorophenyl)propylamino]benzonitrile?
The canonical SMILES for 4-[3-(3-fluorophenyl)propylamino]benzonitrile is N#Cc1ccc(NCCCc2cccc(F)c2)cc1.
What is the InChIKey of 4-[3-(3-fluorophenyl)propylamino]benzonitrile?
The InChIKey is CKYSBOQWZWDEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c17-15-5-1-3-13(11-15)4-2-10-19-16-8-6-14(12-18)7-9-16/h1,3,5-9,11,19H,2,4,10H2.
What are the key properties of 4-[3-(3-fluorophenyl)propylamino]benzonitrile?
4-[3-(3-fluorophenyl)propylamino]benzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)propylamino]benzonitrile is sourced from PubChem (CID 133295929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).