2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one

C16H13Br2FO2 — CID 146006635

IUPAC2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one
SMILESO=C(c1cccc(OCc2cccc(F)c2)c1)C(Br)CBr
InChIInChI=1S/C16H13Br2FO2/c17-9-15(18)16(20)12-4-2-6-14(8-12)21-10-11-3-1-5-13(19)7-11/h1-8,15H,9-10H2
InChIKeySRDILIJQDXKWIX-UHFFFAOYSA-N
MW416.08 g/mol
LogP4.75
Rot. Bonds6

About 2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one

2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one (PubChem CID 146006635) has the molecular formula C16H13Br2FO2 and a molecular weight of 416.08 g/mol. Its IUPAC name is 2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one
PubChem CID146006635
Molecular FormulaC16H13Br2FO2
Molecular Weight416.08 g/mol
Exact Mass413.93
IUPAC Name2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one
SMILESO=C(c1cccc(OCc2cccc(F)c2)c1)C(Br)CBr
InChIInChI=1S/C16H13Br2FO2/c17-9-15(18)16(20)12-4-2-6-14(8-12)21-10-11-3-1-5-13(19)7-11/h1-8,15H,9-10H2
InChIKeySRDILIJQDXKWIX-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.08
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3-phenylpropan-1-one
CID 146006671
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one
CID 146006669
3-[(3-fluorophenoxy)methyl]benzohydrazide
CID 63576868
2-[3-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 60604617
ethane;1-ethyl-3-[(3-fluorophenyl)methoxy]benzene
CID 176690950
3-[(4-fluorophenyl)methoxy]benzamide
CID 18354605
3-[(3-fluorophenyl)methoxy]benzenethiol
CID 149048494
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
1-[2-bromo-4-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 91863532
4-amino-N-[3-[(3-fluorophenyl)methoxy]phenyl]pentanamide
CID 120560905

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one?
The IUPAC name of 2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one (CID 146006635) is 2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one.
What is the SMILES notation for 2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one?
The canonical SMILES for 2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one is O=C(c1cccc(OCc2cccc(F)c2)c1)C(Br)CBr.
What is the InChIKey of 2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one?
The InChIKey is SRDILIJQDXKWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2FO2/c17-9-15(18)16(20)12-4-2-6-14(8-12)21-10-11-3-1-5-13(19)7-11/h1-8,15H,9-10H2.
What are the key properties of 2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one?
2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one has a molecular weight of 416.08 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one is sourced from PubChem (CID 146006635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).