4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile

C14H20FN3 — CID 113295496

IUPAC4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile
SMILESCCN(CC)CCCNc1ccc(C#N)c(F)c1
InChIInChI=1S/C14H20FN3/c1-3-18(4-2)9-5-8-17-13-7-6-12(11-16)14(15)10-13/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyXCKKJWSSVHFULD-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.84
Rot. Bonds7

About 4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile

4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile (PubChem CID 113295496) has the molecular formula C14H20FN3 and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile
PubChem CID113295496
Molecular FormulaC14H20FN3
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile
SMILESCCN(CC)CCCNc1ccc(C#N)c(F)c1
InChIInChI=1S/C14H20FN3/c1-3-18(4-2)9-5-8-17-13-7-6-12(11-16)14(15)10-13/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyXCKKJWSSVHFULD-UHFFFAOYSA-N
XLogP2.84
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.84
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

2-fluoro-4-(propylamino)benzonitrile
CID 115366947
4-[3-(diethylamino)propylamino]-3-fluorobenzonitrile
CID 43657094
4-[3-(dimethylamino)propylamino]benzene-1,2-dicarbonitrile
CID 114001772
2-[3-(diethylamino)propylamino]-5-methylbenzonitrile
CID 107926933
2-fluoro-4-(3-hydroxybutylamino)benzonitrile
CID 115367592
4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188986
2-(4-cyano-3-fluoroanilino)acetic acid
CID 127019892
3-[3-(diethylamino)propylamino]phenol
CID 83813650
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile (CID 113295496) is 4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile is CCN(CC)CCCNc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile?
The InChIKey is XCKKJWSSVHFULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3/c1-3-18(4-2)9-5-8-17-13-7-6-12(11-16)14(15)10-13/h6-7,10,17H,3-5,8-9H2,1-2H3.
What are the key properties of 4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile?
4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile has a molecular weight of 249.33 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 113295496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).