CID 58995285

C17H13BF2NO — CID 58995285

IUPAC—
SMILESF[B]Oc1cccc(-c2nc(CCF)cc3ccccc23)c1
InChIInChI=1S/C17H13BF2NO/c19-9-8-14-10-12-4-1-2-7-16(12)17(21-14)13-5-3-6-15(11-13)22-18-20/h1-7,10-11H,8-9H2
InChIKeyUXZWYSPFKIHPEV-UHFFFAOYSA-N
MW296.11 g/mol
LogP4.30
Rot. Bonds5

About CID 58995285

CID 58995285 (PubChem CID 58995285) has the molecular formula C17H13BF2NO and a molecular weight of 296.11 g/mol.

Molecular Properties

Compound NameCID 58995285
PubChem CID58995285
Molecular FormulaC17H13BF2NO
Molecular Weight296.11 g/mol
Exact Mass296.11
IUPAC Name—
SMILESF[B]Oc1cccc(-c2nc(CCF)cc3ccccc23)c1
InChIInChI=1S/C17H13BF2NO/c19-9-8-14-10-12-4-1-2-7-16(12)17(21-14)13-5-3-6-15(11-13)22-18-20/h1-7,10-11H,8-9H2
InChIKeyUXZWYSPFKIHPEV-UHFFFAOYSA-N
XLogP4.30
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 58995324
CID 58995324
3-(2,2-difluoroethyl)-1-phenylisoquinoline
CID 58852769
1-(3-phenylphenyl)-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]isoquinoline
CID 126578973
3-but-3-enyl-1-(4-methylphenyl)isoquinoline
CID 175496086
1-(3,5-diphenylphenyl)-3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]isoquinoline;3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-1-(3-naphthalen-1-ylphenyl)isoquinoline;3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-1-(3-phenylphenyl)isoquinoline
CID 157287615
3-ethyl-1-naphthalen-1-ylisoquinoline
CID 140508160
1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline
CID 175032072
iridium;1-phenyl-3-propylisoquinoline
CID 58850587
9-(3-phenylphenoxy)anthracene
CID 86096458
CID 158416188
CID 158416188
1-(3-bromophenyl)-3-methylisoquinoline
CID 170562488
3-bromo-1-phenylisoquinoline
CID 126560362

Frequently Asked Questions

What is the IUPAC name of CID 58995285?
The IUPAC name of CID 58995285 (CID 58995285) is not available.
What is the SMILES notation for CID 58995285?
The canonical SMILES for CID 58995285 is F[B]Oc1cccc(-c2nc(CCF)cc3ccccc23)c1.
What is the InChIKey of CID 58995285?
The InChIKey is UXZWYSPFKIHPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BF2NO/c19-9-8-14-10-12-4-1-2-7-16(12)17(21-14)13-5-3-6-15(11-13)22-18-20/h1-7,10-11H,8-9H2.
What are the key properties of CID 58995285?
CID 58995285 has a molecular weight of 296.11 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58995285 is sourced from PubChem (CID 58995285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).