3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile

C15H8Br2FNO — CID 114373103

IUPAC3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Br)ccc1Br)c1ccccc1F
InChIInChI=1S/C15H8Br2FNO/c16-9-5-6-13(17)11(7-9)15(20)12(8-19)10-3-1-2-4-14(10)18/h1-7,12H
InChIKeyUQFNNOTXGQQQRR-UHFFFAOYSA-N
MW397.04 g/mol
LogP4.84
Rot. Bonds3

About 3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile

3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile (PubChem CID 114373103) has the molecular formula C15H8Br2FNO and a molecular weight of 397.04 g/mol. Its IUPAC name is 3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
PubChem CID114373103
Molecular FormulaC15H8Br2FNO
Molecular Weight397.04 g/mol
Exact Mass394.90
IUPAC Name3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Br)ccc1Br)c1ccccc1F
InChIInChI=1S/C15H8Br2FNO/c16-9-5-6-13(17)11(7-9)15(20)12(8-19)10-3-1-2-4-14(10)18/h1-7,12H
InChIKeyUQFNNOTXGQQQRR-UHFFFAOYSA-N
XLogP4.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.04
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile
CID 114373083
3-(2-bromo-3-methylphenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107982685
3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65308011
3-(3-bromo-4-chlorophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile
CID 107988499
3-(2-bromo-5-fluorophenyl)-2-(4-bromophenyl)-3-oxopropanenitrile
CID 43334126
2-(2-bromophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 62829637
2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
CID 82771166
3-(2,4-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955662
2-(2-bromophenyl)-3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
CID 65099049
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 81110130
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile (CID 114373103) is 3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cc(Br)ccc1Br)c1ccccc1F.
What is the InChIKey of 3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is UQFNNOTXGQQQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2FNO/c16-9-5-6-13(17)11(7-9)15(20)12(8-19)10-3-1-2-4-14(10)18/h1-7,12H.
What are the key properties of 3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile?
3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 397.04 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromophenyl)-2-(2-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 114373103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).