3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile

C18H19FN2 — CID 107114552

IUPAC3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
SMILESCCc1cccc(CC)c1NCc1cccc(C#N)c1F
InChIInChI=1S/C18H19FN2/c1-3-13-7-5-8-14(4-2)18(13)21-12-16-10-6-9-15(11-20)17(16)19/h5-10,21H,3-4,12H2,1-2H3
InChIKeyWTCIEPWETDCOKV-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.43
Rot. Bonds5

About 3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile

3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile (PubChem CID 107114552) has the molecular formula C18H19FN2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
PubChem CID107114552
Molecular FormulaC18H19FN2
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
SMILESCCc1cccc(CC)c1NCc1cccc(C#N)c1F
InChIInChI=1S/C18H19FN2/c1-3-13-7-5-8-14(4-2)18(13)21-12-16-10-6-9-15(11-20)17(16)19/h5-10,21H,3-4,12H2,1-2H3
InChIKeyWTCIEPWETDCOKV-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114421
3-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107114880
3-[(4-ethoxyanilino)methyl]-2-fluorobenzonitrile
CID 103913700
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile
CID 107114487
3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114384
3-[(4-bromo-2-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 103913692
3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile
CID 107114345
3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile
CID 114252043
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile
CID 107114498
3-[(3-cyano-2-fluorophenyl)methylamino]-N,2,2-trimethylpropanamide
CID 106277183

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile (CID 107114552) is 3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile is CCc1cccc(CC)c1NCc1cccc(C#N)c1F.
What is the InChIKey of 3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is WTCIEPWETDCOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2/c1-3-13-7-5-8-14(4-2)18(13)21-12-16-10-6-9-15(11-20)17(16)19/h5-10,21H,3-4,12H2,1-2H3.
What are the key properties of 3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile?
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile has a molecular weight of 282.36 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).