2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile

C15H20FN3 — CID 52855451

IUPAC2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCCN1CCCCCC1
InChIInChI=1S/C15H20FN3/c16-14-6-5-7-15(13(14)12-17)18-8-11-19-9-3-1-2-4-10-19/h5-7,18H,1-4,8-11H2
InChIKeyUSJZUTVVCWIKGT-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.99
Rot. Bonds4

About 2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile

2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile (PubChem CID 52855451) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile
PubChem CID52855451
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCCN1CCCCCC1
InChIInChI=1S/C15H20FN3/c16-14-6-5-7-15(13(14)12-17)18-8-11-19-9-3-1-2-4-10-19/h5-7,18H,1-4,8-11H2
InChIKeyUSJZUTVVCWIKGT-UHFFFAOYSA-N
XLogP2.99
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-2-fluoroaniline
CID 54807239
2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile
CID 9024491
2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
CID 104716677
2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile
CID 106325544
2-[2-(3,5-difluorophenyl)ethylamino]-6-fluorobenzonitrile
CID 78988425
3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
2-fluoro-6-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104972838
2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
CID 78911018
2-methyl-6-(2-morpholin-4-ylethylamino)benzonitrile
CID 114003078
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 55794068
2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile
CID 60504847
2-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 104626482

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile (CID 52855451) is 2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1NCCN1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile?
The InChIKey is USJZUTVVCWIKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c16-14-6-5-7-15(13(14)12-17)18-8-11-19-9-3-1-2-4-10-19/h5-7,18H,1-4,8-11H2.
What are the key properties of 2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile?
2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 52855451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).