CID 155713473

C18H7B3F5NO — CID 155713473

IUPAC—
SMILES[B]C1c2c(Oc3cc(F)cc(C#N)c3)ccc3c2C(C1([B])[B])C(F)(F)C3(F)F
InChIInChI=1S/C18H7B3F5NO/c19-15-13-11(28-9-4-7(6-27)3-8(22)5-9)2-1-10-12(13)14(16(15,20)21)18(25,26)17(10,23)24/h1-5,14-15H
InChIKeyCLHIPVRXRAXNSP-UHFFFAOYSA-N
MW380.69 g/mol
LogP3.99
Rot. Bonds2

About CID 155713473

CID 155713473 (PubChem CID 155713473) has the molecular formula C18H7B3F5NO and a molecular weight of 380.69 g/mol.

Molecular Properties

Compound NameCID 155713473
PubChem CID155713473
Molecular FormulaC18H7B3F5NO
Molecular Weight380.69 g/mol
Exact Mass381.07
IUPAC Name—
SMILES[B]C1c2c(Oc3cc(F)cc(C#N)c3)ccc3c2C(C1([B])[B])C(F)(F)C3(F)F
InChIInChI=1S/C18H7B3F5NO/c19-15-13-11(28-9-4-7(6-27)3-8(22)5-9)2-1-10-12(13)14(16(15,20)21)18(25,26)17(10,23)24/h1-5,14-15H
InChIKeyCLHIPVRXRAXNSP-UHFFFAOYSA-N
XLogP3.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.69
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155713473?
The IUPAC name of CID 155713473 (CID 155713473) is not available.
What is the SMILES notation for CID 155713473?
The canonical SMILES for CID 155713473 is [B]C1c2c(Oc3cc(F)cc(C#N)c3)ccc3c2C(C1([B])[B])C(F)(F)C3(F)F.
What is the InChIKey of CID 155713473?
The InChIKey is CLHIPVRXRAXNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7B3F5NO/c19-15-13-11(28-9-4-7(6-27)3-8(22)5-9)2-1-10-12(13)14(16(15,20)21)18(25,26)17(10,23)24/h1-5,14-15H.
What are the key properties of CID 155713473?
CID 155713473 has a molecular weight of 380.69 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155713473 is sourced from PubChem (CID 155713473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).