5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile

C14H18FN3 — CID 82015465

IUPAC5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile
SMILESCN1CCCC(Nc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C14H18FN3/c1-18-7-2-3-13(6-8-18)17-14-5-4-12(15)9-11(14)10-16/h4-5,9,13,17H,2-3,6-8H2,1H3
InChIKeyIVJZDLMAEJUANS-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.59
Rot. Bonds2

About 5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile

5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile (PubChem CID 82015465) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile
PubChem CID82015465
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile
SMILESCN1CCCC(Nc2ccc(F)cc2C#N)CC1
InChIInChI=1S/C14H18FN3/c1-18-7-2-3-13(6-8-18)17-14-5-4-12(15)9-11(14)10-16/h4-5,9,13,17H,2-3,6-8H2,1H3
InChIKeyIVJZDLMAEJUANS-UHFFFAOYSA-N
XLogP2.59
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-4-fluorophenyl)-1-methylazepan-4-amine
CID 65071350
1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 78894638
2-[(1,5-dimethylpyrrolidin-3-yl)amino]-5-fluorobenzonitrile
CID 82014852
5-fluoro-2-[(3-methoxycyclopentyl)amino]benzonitrile
CID 103082053
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-fluorobenzonitrile
CID 63672782
2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
CID 107533299
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584
5-fluoro-2-[[2-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 82015367
2-[(1-ethylpyrrolidin-2-yl)methylamino]-5-fluorobenzonitrile
CID 63673607
2-(cyclohexylamino)-5-methylsulfanylbenzonitrile
CID 142534987
5-fluoro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 133404555
2-[(2,6-dimethylpiperidin-1-yl)amino]-5-fluorobenzonitrile
CID 83016022

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile (CID 82015465) is 5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile is CN1CCCC(Nc2ccc(F)cc2C#N)CC1.
What is the InChIKey of 5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile?
The InChIKey is IVJZDLMAEJUANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-18-7-2-3-13(6-8-18)17-14-5-4-12(15)9-11(14)10-16/h4-5,9,13,17H,2-3,6-8H2,1H3.
What are the key properties of 5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile?
5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1-methylazepan-4-yl)amino]benzonitrile is sourced from PubChem (CID 82015465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).