4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile

C14H14F2N2O — CID 81283690

IUPAC4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCOC3CCCC32)c(F)c1
InChIInChI=1S/C14H14F2N2O/c15-10-6-9(8-17)7-11(16)14(10)18-4-5-19-13-3-1-2-12(13)18/h6-7,12-13H,1-5H2
InChIKeyCRYRZAYMKLWOHM-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.59
Rot. Bonds1

About 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile (PubChem CID 81283690) has the molecular formula C14H14F2N2O and a molecular weight of 264.27 g/mol. Its IUPAC name is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile
PubChem CID81283690
Molecular FormulaC14H14F2N2O
Molecular Weight264.27 g/mol
Exact Mass264.11
IUPAC Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCOC3CCCC32)c(F)c1
InChIInChI=1S/C14H14F2N2O/c15-10-6-9(8-17)7-11(16)14(10)18-4-5-19-13-3-1-2-12(13)18/h6-7,12-13H,1-5H2
InChIKeyCRYRZAYMKLWOHM-UHFFFAOYSA-N
XLogP2.59
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile with MolForge

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Related Compounds

4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-fluorobenzonitrile
CID 124678225
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile
CID 79929567
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzonitrile
CID 81282970
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-chloropyridine-4-carbonitrile
CID 83076239
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzonitrile
CID 102815964
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,6-difluoroaniline
CID 113325242
8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-7-fluoroquinolin-5-amine
CID 83166153
1-(4-cyano-2,6-difluorophenyl)azepane-2-carboxylic acid
CID 81294626
4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid
CID 81293789
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,6-dimethylpyridine-3-carbonitrile
CID 81060456
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile
CID 114880867
methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate
CID 115534551

Frequently Asked Questions

What is the IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile (CID 81283690) is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(N2CCOC3CCCC32)c(F)c1.
What is the InChIKey of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile?
The InChIKey is CRYRZAYMKLWOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O/c15-10-6-9(8-17)7-11(16)14(10)18-4-5-19-13-3-1-2-12(13)18/h6-7,12-13H,1-5H2.
What are the key properties of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile?
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile has a molecular weight of 264.27 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3,5-difluorobenzonitrile is sourced from PubChem (CID 81283690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).