(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate

C15H11FN2S — CID 142255509

IUPAC(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate
SMILESN#CSC1c2cc(F)ccc2CCc2ncccc21
InChIInChI=1S/C15H11FN2S/c16-11-5-3-10-4-6-14-12(2-1-7-18-14)15(19-9-17)13(10)8-11/h1-3,5,7-8,15H,4,6H2
InChIKeyAXNKJHNGPVOZBC-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.62
Rot. Bonds1

About (14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate

(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate (PubChem CID 142255509) has the molecular formula C15H11FN2S and a molecular weight of 270.33 g/mol. Its IUPAC name is (14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate.

Molecular Properties

Compound Name(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate
PubChem CID142255509
Molecular FormulaC15H11FN2S
Molecular Weight270.33 g/mol
Exact Mass270.06
IUPAC Name(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate
SMILESN#CSC1c2cc(F)ccc2CCc2ncccc21
InChIInChI=1S/C15H11FN2S/c16-11-5-3-10-4-6-14-12(2-1-7-18-14)15(19-9-17)13(10)8-11/h1-3,5,7-8,15H,4,6H2
InChIKeyAXNKJHNGPVOZBC-UHFFFAOYSA-N
XLogP3.62
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)hydroxylamine
CID 72631051
8-fluoro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine;N-methylmethanamine
CID 165410285
(12-phosphanyl-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate
CID 142255706
2-(bromomethylidene)-13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 68887450
(5R)-5-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline
CID 91258411
(1aS,7bS)-6-fluoro-1a,2,3,7b-tetrahydronaphtho[1,2-b]oxirene
CID 98080512
2-[(1R)-6-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
CID 140712018
(2Z)-2-benzylidene-13-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 59770481
2-piperazin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 14835672
4-fluoro-2-(5,6,7,8-tetrahydroquinolin-8-yl)phenol
CID 83130051
14-fluoro-5-azatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,13,15-heptaene
CID 174029634
8-fluoro-11-methylidene-5H-[1]benzoxepino[3,4-b]pyridine
CID 59770442

Frequently Asked Questions

What is the IUPAC name of (14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate?
The IUPAC name of (14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate (CID 142255509) is (14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate.
What is the SMILES notation for (14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate?
The canonical SMILES for (14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate is N#CSC1c2cc(F)ccc2CCc2ncccc21.
What is the InChIKey of (14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate?
The InChIKey is AXNKJHNGPVOZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2S/c16-11-5-3-10-4-6-14-12(2-1-7-18-14)15(19-9-17)13(10)8-11/h1-3,5,7-8,15H,4,6H2.
What are the key properties of (14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate?
(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate has a molecular weight of 270.33 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl) thiocyanate is sourced from PubChem (CID 142255509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).