2-[(N-butylanilino)methyl]-4-fluorobenzonitrile

C18H19FN2 — CID 107902866

IUPAC2-[(N-butylanilino)methyl]-4-fluorobenzonitrile
SMILESCCCCN(Cc1cc(F)ccc1C#N)c1ccccc1
InChIInChI=1S/C18H19FN2/c1-2-3-11-21(18-7-5-4-6-8-18)14-16-12-17(19)10-9-15(16)13-20/h4-10,12H,2-3,11,14H2,1H3
InChIKeyZBGYSMUMLDBPRT-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.50
Rot. Bonds6

About 2-[(N-butylanilino)methyl]-4-fluorobenzonitrile

2-[(N-butylanilino)methyl]-4-fluorobenzonitrile (PubChem CID 107902866) has the molecular formula C18H19FN2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[(N-butylanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(N-butylanilino)methyl]-4-fluorobenzonitrile
PubChem CID107902866
Molecular FormulaC18H19FN2
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name2-[(N-butylanilino)methyl]-4-fluorobenzonitrile
SMILESCCCCN(Cc1cc(F)ccc1C#N)c1ccccc1
InChIInChI=1S/C18H19FN2/c1-2-3-11-21(18-7-5-4-6-8-18)14-16-12-17(19)10-9-15(16)13-20/h4-10,12H,2-3,11,14H2,1H3
InChIKeyZBGYSMUMLDBPRT-UHFFFAOYSA-N
XLogP4.50
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N-butylaniline
CID 64763898
2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile
CID 135144505
4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile
CID 135144495
2-[(N-ethyl-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107902818
4-[(N-butylanilino)methyl]-3-methylbenzonitrile
CID 114481226
2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760548
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile
CID 103760606
2-[(N-ethylanilino)methyl]-4-fluorophenol
CID 102978616
3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
CID 107118550
2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760707
N-[[2-(2-aminoethyl)phenyl]methyl]-N-butylaniline
CID 64586180

Frequently Asked Questions

What is the IUPAC name of 2-[(N-butylanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(N-butylanilino)methyl]-4-fluorobenzonitrile (CID 107902866) is 2-[(N-butylanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(N-butylanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(N-butylanilino)methyl]-4-fluorobenzonitrile is CCCCN(Cc1cc(F)ccc1C#N)c1ccccc1.
What is the InChIKey of 2-[(N-butylanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is ZBGYSMUMLDBPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2/c1-2-3-11-21(18-7-5-4-6-8-18)14-16-12-17(19)10-9-15(16)13-20/h4-10,12H,2-3,11,14H2,1H3.
What are the key properties of 2-[(N-butylanilino)methyl]-4-fluorobenzonitrile?
2-[(N-butylanilino)methyl]-4-fluorobenzonitrile has a molecular weight of 282.36 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-butylanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107902866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).