4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene

C15H13BrF2O — CID 65015849

IUPAC4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene
SMILESFc1ccc(OCC(CBr)c2ccccc2)cc1F
InChIInChI=1S/C15H13BrF2O/c16-9-12(11-4-2-1-3-5-11)10-19-13-6-7-14(17)15(18)8-13/h1-8,12H,9-10H2
InChIKeyXUQBTNATEFXSPQ-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.52
Rot. Bonds5

About 4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene

4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene (PubChem CID 65015849) has the molecular formula C15H13BrF2O and a molecular weight of 327.17 g/mol. Its IUPAC name is 4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene.

Molecular Properties

Compound Name4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene
PubChem CID65015849
Molecular FormulaC15H13BrF2O
Molecular Weight327.17 g/mol
Exact Mass326.01
IUPAC Name4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene
SMILESFc1ccc(OCC(CBr)c2ccccc2)cc1F
InChIInChI=1S/C15H13BrF2O/c16-9-12(11-4-2-1-3-5-11)10-19-13-6-7-14(17)15(18)8-13/h1-8,12H,9-10H2
InChIKeyXUQBTNATEFXSPQ-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(3-bromo-2-phenylpropoxy)-2-fluorobenzene
CID 65203700
1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone
CID 107715571
2-(3,4-difluorophenoxy)-1-phenylethanamine
CID 63772754
1-(3-bromo-2-phenylpropoxy)-4-chloro-2-fluorobenzene
CID 114267870
1-(3-bromo-2-phenylpropoxy)-3-iodobenzene
CID 65015847
1-(3-bromo-2-phenylpropoxy)-4-ethylbenzene
CID 65014507
1-(3-bromo-2-phenylpropoxy)-3-ethylbenzene
CID 65016153
4-[2-(bromomethyl)butoxy]-1,2-difluorobenzene
CID 64995343
2-bromo-1-(3-bromo-2-phenylpropoxy)-4-fluorobenzene
CID 65015891
N-[3-(3-bromo-2-phenylpropoxy)phenyl]acetamide
CID 65016573
methyl 4-(3-bromo-2-phenylpropoxy)benzoate
CID 65016525
2-(4-bromo-3-fluorophenoxy)-1-phenylethanamine
CID 65203757

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene?
The IUPAC name of 4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene (CID 65015849) is 4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene.
What is the SMILES notation for 4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene?
The canonical SMILES for 4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene is Fc1ccc(OCC(CBr)c2ccccc2)cc1F.
What is the InChIKey of 4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene?
The InChIKey is XUQBTNATEFXSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2O/c16-9-12(11-4-2-1-3-5-11)10-19-13-6-7-14(17)15(18)8-13/h1-8,12H,9-10H2.
What are the key properties of 4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene?
4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene has a molecular weight of 327.17 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene is sourced from PubChem (CID 65015849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).