CID 156731392

C13H15BBrFO2 — CID 156731392

IUPAC—
SMILES[B]Cc1cc(F)c(Br)cc1COC1CCCCO1
InChIInChI=1S/C13H15BBrFO2/c14-7-9-6-12(16)11(15)5-10(9)8-18-13-3-1-2-4-17-13/h5-6,13H,1-4,7-8H2
InChIKeyUPDGAHFEOSRRAE-UHFFFAOYSA-N
MW312.98 g/mol
LogP3.30
Rot. Bonds4

About CID 156731392

CID 156731392 (PubChem CID 156731392) has the molecular formula C13H15BBrFO2 and a molecular weight of 312.98 g/mol.

Molecular Properties

Compound NameCID 156731392
PubChem CID156731392
Molecular FormulaC13H15BBrFO2
Molecular Weight312.98 g/mol
Exact Mass312.03
IUPAC Name—
SMILES[B]Cc1cc(F)c(Br)cc1COC1CCCCO1
InChIInChI=1S/C13H15BBrFO2/c14-7-9-6-12(16)11(15)5-10(9)8-18-13-3-1-2-4-17-13/h5-6,13H,1-4,7-8H2
InChIKeyUPDGAHFEOSRRAE-UHFFFAOYSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.98
LogP ≤ 53.30
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

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CID 10105815
5-Bromo-2-(diethoxymethyl)-1,3-difluorobenzene
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2-[(4-Bromophenyl)methoxy]oxane
CID 598168
2-(4-Bromophenyl)-1,3-dioxane
CID 11075643
(1R,4S)-7-bromo-4-fluoro-1-methoxy-3,4-dihydro-1H-isochromene
CID 164674223
[3-Bromo-5-(oxan-2-yloxymethyl)phenyl]-tributylstannane
CID 15879845
2-[(3-Bromo-5-iodophenyl)methoxy]oxane
CID 15879848
2-[(2-Bromophenyl)methoxy]oxane
CID 5315026
2-Bromo-4-(diethoxymethyl)-1-fluorobenzene
CID 13116585
2-[(4-Bromo-2,3,5,6-tetrafluorobenzyl)oxy]tetrahydro-2H-pyran
CID 13670572
2-(4'-Bromo-3',5'-difluorophenyl)-5-pentyl-1,3-dioxane
CID 18961528
2-(4-Bromo-3,5-difluorophenyl)-5-propyl-1,3-dioxane
CID 21997149

Frequently Asked Questions

What is the IUPAC name of CID 156731392?
The IUPAC name of CID 156731392 (CID 156731392) is not available.
What is the SMILES notation for CID 156731392?
The canonical SMILES for CID 156731392 is [B]Cc1cc(F)c(Br)cc1COC1CCCCO1.
What is the InChIKey of CID 156731392?
The InChIKey is UPDGAHFEOSRRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BBrFO2/c14-7-9-6-12(16)11(15)5-10(9)8-18-13-3-1-2-4-17-13/h5-6,13H,1-4,7-8H2.
What are the key properties of CID 156731392?
CID 156731392 has a molecular weight of 312.98 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156731392 is sourced from PubChem (CID 156731392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).