CID 155713461

C18H6B2F5NO2 — CID 155713461

IUPAC—
SMILES[B]C1([B])C(=O)c2c(Oc3cc(F)cc(C#N)c3)ccc3c2C1C(F)(F)C3(F)F
InChIInChI=1S/C18H6B2F5NO2/c19-16(20)14-12-10(17(22,23)18(14,24)25)1-2-11(13(12)15(16)27)28-9-4-7(6-26)3-8(21)5-9/h1-5,14H
InChIKeyWVKAJNYUVTYJFJ-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.96
Rot. Bonds2

About CID 155713461

CID 155713461 (PubChem CID 155713461) has the molecular formula C18H6B2F5NO2 and a molecular weight of 384.87 g/mol.

Molecular Properties

Compound NameCID 155713461
PubChem CID155713461
Molecular FormulaC18H6B2F5NO2
Molecular Weight384.87 g/mol
Exact Mass385.05
IUPAC Name—
SMILES[B]C1([B])C(=O)c2c(Oc3cc(F)cc(C#N)c3)ccc3c2C1C(F)(F)C3(F)F
InChIInChI=1S/C18H6B2F5NO2/c19-16(20)14-12-10(17(22,23)18(14,24)25)1-2-11(13(12)15(16)27)28-9-4-7(6-26)3-8(21)5-9/h1-5,14H
InChIKeyWVKAJNYUVTYJFJ-UHFFFAOYSA-N
XLogP3.96
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

CID 155713473
CID 155713473
3-fluoro-5-[(2,2,3,3-tetrafluoro-6-methylidene-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 155713453
3-fluoro-5-[[(6S)-1,1,2,2,6,7,7-heptafluoro-8,8a-dihydro-6H-acenaphthylen-5-yl]oxy]benzonitrile
CID 155590245
3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
CID 146523979
3-fluoro-5-[(2,2,3,3-tetrafluoro-4-hydroxy-6-oxo-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile;5,5,6,6,10-pentafluoro-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one
CID 165083078
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile
CID 166980827
3-[[(6S)-1-butyl-1,2,2,6-tetrafluoro-6,7,8,8a-tetrahydroacenaphthylen-5-yl]oxy]-5-fluorobenzonitrile
CID 155590250
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-fluoro-5-[(2,2,3,3-tetrafluoro-4-hydroxy-6-methoxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166802950
3-fluoro-5-[(1,2,2,4-tetrafluoro-3,3-dihydroxy-1H-inden-5-yl)oxy]benzonitrile
CID 162518148
3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 122506373

Frequently Asked Questions

What is the IUPAC name of CID 155713461?
The IUPAC name of CID 155713461 (CID 155713461) is not available.
What is the SMILES notation for CID 155713461?
The canonical SMILES for CID 155713461 is [B]C1([B])C(=O)c2c(Oc3cc(F)cc(C#N)c3)ccc3c2C1C(F)(F)C3(F)F.
What is the InChIKey of CID 155713461?
The InChIKey is WVKAJNYUVTYJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6B2F5NO2/c19-16(20)14-12-10(17(22,23)18(14,24)25)1-2-11(13(12)15(16)27)28-9-4-7(6-26)3-8(21)5-9/h1-5,14H.
What are the key properties of CID 155713461?
CID 155713461 has a molecular weight of 384.87 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155713461 is sourced from PubChem (CID 155713461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).