3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile

C14H17FN2O — CID 114218418

IUPAC3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
SMILESCCC1CN(c2cc(F)cc(C#N)c2)CCCO1
InChIInChI=1S/C14H17FN2O/c1-2-14-10-17(4-3-5-18-14)13-7-11(9-16)6-12(15)8-13/h6-8,14H,2-5,10H2,1H3
InChIKeyGSAJACBRGJBGKC-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.70
Rot. Bonds2

About 3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile

3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile (PubChem CID 114218418) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
PubChem CID114218418
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
SMILESCCC1CN(c2cc(F)cc(C#N)c2)CCCO1
InChIInChI=1S/C14H17FN2O/c1-2-14-10-17(4-3-5-18-14)13-7-11(9-16)6-12(15)8-13/h6-8,14H,2-5,10H2,1H3
InChIKeyGSAJACBRGJBGKC-UHFFFAOYSA-N
XLogP2.70
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethylmorpholin-4-yl)-5-fluorobenzonitrile
CID 102815400
4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
CID 114217515
3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 102816958
3-(2-ethylmorpholin-4-yl)benzonitrile
CID 102815399
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
CID 102816346
3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 102817261
2-[3-(2-ethylmorpholin-4-yl)-5-fluorophenyl]ethanamine
CID 106532256
4-bromo-2-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
CID 114218416
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263
N-[[3-(2-ethylmorpholin-4-yl)-5-fluorophenyl]methyl]propan-1-amine
CID 106532257
3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 102816312

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile (CID 114218418) is 3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile is CCC1CN(c2cc(F)cc(C#N)c2)CCCO1.
What is the InChIKey of 3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile?
The InChIKey is GSAJACBRGJBGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-2-14-10-17(4-3-5-18-14)13-7-11(9-16)6-12(15)8-13/h6-8,14H,2-5,10H2,1H3.
What are the key properties of 3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile?
3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 114218418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).