2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile

C13H15FN2O — CID 103758445

IUPAC2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile
SMILESN#Cc1cc(CN2CCCOCC2)ccc1F
InChIInChI=1S/C13H15FN2O/c14-13-3-2-11(8-12(13)9-15)10-16-4-1-6-17-7-5-16/h2-3,8H,1,4-7,10H2
InChIKeyNPBDOVKAGOZIAB-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.92
Rot. Bonds2

About 2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile

2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile (PubChem CID 103758445) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile
PubChem CID103758445
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile
SMILESN#Cc1cc(CN2CCCOCC2)ccc1F
InChIInChI=1S/C13H15FN2O/c14-13-3-2-11(8-12(13)9-15)10-16-4-1-6-17-7-5-16/h2-3,8H,1,4-7,10H2
InChIKeyNPBDOVKAGOZIAB-UHFFFAOYSA-N
XLogP1.92
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenol
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1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
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5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
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5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
5-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 113256188
5-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-2-fluorobenzonitrile
CID 103867015
4-[(4-fluoro-3-methoxyphenyl)methyl]morpholine
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5-chloro-2-(morpholin-4-ylmethyl)benzonitrile
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4-(1,4-oxazepan-4-ylmethyl)aniline
CID 62988786

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile?
The IUPAC name of 2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile (CID 103758445) is 2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile is N#Cc1cc(CN2CCCOCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile?
The InChIKey is NPBDOVKAGOZIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-13-3-2-11(8-12(13)9-15)10-16-4-1-6-17-7-5-16/h2-3,8H,1,4-7,10H2.
What are the key properties of 2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile?
2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile is sourced from PubChem (CID 103758445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).