5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile

C16H20FN3O — CID 62316286

IUPAC5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile
SMILESCC(Nc1ccc(F)c(C#N)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H20FN3O/c1-12(16(21)20-8-4-2-3-5-9-20)19-14-6-7-15(17)13(10-14)11-18/h6-7,10,12,19H,2-5,8-9H2,1H3
InChIKeyROJYNBRQUYSDCM-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.90
Rot. Bonds3

About 5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile

5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile (PubChem CID 62316286) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is 5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile
PubChem CID62316286
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC Name5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile
SMILESCC(Nc1ccc(F)c(C#N)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H20FN3O/c1-12(16(21)20-8-4-2-3-5-9-20)19-14-6-7-15(17)13(10-14)11-18/h6-7,10,12,19H,2-5,8-9H2,1H3
InChIKeyROJYNBRQUYSDCM-UHFFFAOYSA-N
XLogP2.90
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
CID 43348090
2-(3-fluoro-4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083632
5-fluoro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 82016089
2,3-difluoro-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107934118
5-[(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 75520261
2-(4-acetylanilino)-1-piperidin-1-ylpropan-1-one
CID 115571713
2-(4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083406
2-(4-methylsulfanylanilino)-1-piperidin-1-ylpropan-1-one
CID 43088919
1-(azepan-1-yl)-2-[4-(dimethylamino)anilino]propan-1-one
CID 43408353
2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile
CID 47072913
1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
CID 43555646
(2R)-2-(naphthalen-2-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 41328427

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile (CID 62316286) is 5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile is CC(Nc1ccc(F)c(C#N)c1)C(=O)N1CCCCCC1.
What is the InChIKey of 5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile?
The InChIKey is ROJYNBRQUYSDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O/c1-12(16(21)20-8-4-2-3-5-9-20)19-14-6-7-15(17)13(10-14)11-18/h6-7,10,12,19H,2-5,8-9H2,1H3.
What are the key properties of 5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile?
5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile has a molecular weight of 289.35 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile is sourced from PubChem (CID 62316286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).