3-(azocan-1-yl)-5-fluorobenzonitrile

C14H17FN2 — CID 102815222

IUPAC3-(azocan-1-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(N2CCCCCCC2)c1
InChIInChI=1S/C14H17FN2/c15-13-8-12(11-16)9-14(10-13)17-6-4-2-1-3-5-7-17/h8-10H,1-7H2
InChIKeyBKJWWVYLDHIFLC-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.47
Rot. Bonds1

About 3-(azocan-1-yl)-5-fluorobenzonitrile

3-(azocan-1-yl)-5-fluorobenzonitrile (PubChem CID 102815222) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-(azocan-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(azocan-1-yl)-5-fluorobenzonitrile
PubChem CID102815222
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name3-(azocan-1-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(N2CCCCCCC2)c1
InChIInChI=1S/C14H17FN2/c15-13-8-12(11-16)9-14(10-13)17-6-4-2-1-3-5-7-17/h8-10H,1-7H2
InChIKeyBKJWWVYLDHIFLC-UHFFFAOYSA-N
XLogP3.47
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4,4-diethylpiperidin-1-yl)-5-fluorobenzonitrile
CID 102816346
3-fluoro-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 102816312
1-(3,5-difluorophenyl)piperidine
CID 55251038
1-(3,5-difluorophenyl)pyrrolidine
CID 18454792
3-morpholin-4-yl-5-piperidin-1-ylbenzonitrile
CID 11219475
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263
3-(2-ethyl-1,4-oxazepan-4-yl)-5-fluorobenzonitrile
CID 114218418
3-fluoro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
CID 102817542
3-(2,2-dimethylpyrrolidin-1-yl)-5-fluorobenzonitrile
CID 102816378
3-fluoro-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 102817261
3-(1,4-diazaspiro[5.5]undecan-1-yl)-5-fluorobenzonitrile
CID 102819076

Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(azocan-1-yl)-5-fluorobenzonitrile (CID 102815222) is 3-(azocan-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(azocan-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(azocan-1-yl)-5-fluorobenzonitrile is N#Cc1cc(F)cc(N2CCCCCCC2)c1.
What is the InChIKey of 3-(azocan-1-yl)-5-fluorobenzonitrile?
The InChIKey is BKJWWVYLDHIFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c15-13-8-12(11-16)9-14(10-13)17-6-4-2-1-3-5-7-17/h8-10H,1-7H2.
What are the key properties of 3-(azocan-1-yl)-5-fluorobenzonitrile?
3-(azocan-1-yl)-5-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 102815222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).