5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile

C14H18FN3O — CID 122150885

IUPAC5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCCN1CCCOCC1
InChIInChI=1S/C14H18FN3O/c15-13-2-3-14(12(10-13)11-16)17-4-6-18-5-1-8-19-9-7-18/h2-3,10,17H,1,4-9H2
InChIKeySUIZDRRCNGABRH-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.83
Rot. Bonds4

About 5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile

5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile (PubChem CID 122150885) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile
PubChem CID122150885
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCCN1CCCOCC1
InChIInChI=1S/C14H18FN3O/c15-13-2-3-14(12(10-13)11-16)17-4-6-18-5-1-8-19-9-7-18/h2-3,10,17H,1,4-9H2
InChIKeySUIZDRRCNGABRH-UHFFFAOYSA-N
XLogP1.83
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile (CID 122150885) is 5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile is N#Cc1cc(F)ccc1NCCN1CCCOCC1.
What is the InChIKey of 5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile?
The InChIKey is SUIZDRRCNGABRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c15-13-2-3-14(12(10-13)11-16)17-4-6-18-5-1-8-19-9-7-18/h2-3,10,17H,1,4-9H2.
What are the key properties of 5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile?
5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile has a molecular weight of 263.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(1,4-oxazepan-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 122150885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).