2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile

C18H19FN2 — CID 43399649

IUPAC2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
SMILESCC(C)CC(Nc1cccc(F)c1C#N)c1ccccc1
InChIInChI=1S/C18H19FN2/c1-13(2)11-18(14-7-4-3-5-8-14)21-17-10-6-9-16(19)15(17)12-20/h3-10,13,18,21H,11H2,1-2H3
InChIKeyVUZNTJIGWZYQPZ-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.90
Rot. Bonds5

About 2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile

2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile (PubChem CID 43399649) has the molecular formula C18H19FN2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
PubChem CID43399649
Molecular FormulaC18H19FN2
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
SMILESCC(C)CC(Nc1cccc(F)c1C#N)c1ccccc1
InChIInChI=1S/C18H19FN2/c1-13(2)11-18(14-7-4-3-5-8-14)21-17-10-6-9-16(19)15(17)12-20/h3-10,13,18,21H,11H2,1-2H3
InChIKeyVUZNTJIGWZYQPZ-UHFFFAOYSA-N
XLogP4.90
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 ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile
CID 43580259
2-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43095350
2-fluoro-6-(2-phenylpropylamino)benzonitrile
CID 43399520
2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871194
2-[1-(3-bromophenyl)propylamino]-6-fluorobenzonitrile
CID 43778312
2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43105914
2-fluoro-6-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413488
2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
CID 43778303
2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 43402732
2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43108541
2-methyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43108740
2-fluoro-6-(4-hydroxybutan-2-ylamino)benzonitrile
CID 78997304

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile (CID 43399649) is 2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile is CC(C)CC(Nc1cccc(F)c1C#N)c1ccccc1.
What is the InChIKey of 2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile?
The InChIKey is VUZNTJIGWZYQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2/c1-13(2)11-18(14-7-4-3-5-8-14)21-17-10-6-9-16(19)15(17)12-20/h3-10,13,18,21H,11H2,1-2H3.
What are the key properties of 2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile?
2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile has a molecular weight of 282.36 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile is sourced from PubChem (CID 43399649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).