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

C15H7Br2F2NO — CID 107972454

IUPAC3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Br)cc(Br)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C15H7Br2F2NO/c16-10-1-9(2-11(17)5-10)15(21)14(7-20)8-3-12(18)6-13(19)4-8/h1-6,14H
InChIKeyFFVOUGHTQKTAPX-UHFFFAOYSA-N
MW415.03 g/mol
LogP4.98
Rot. Bonds3

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

3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (PubChem CID 107972454) has the molecular formula C15H7Br2F2NO and a molecular weight of 415.03 g/mol. Its IUPAC name is 3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
PubChem CID107972454
Molecular FormulaC15H7Br2F2NO
Molecular Weight415.03 g/mol
Exact Mass412.89
IUPAC Name3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Br)cc(Br)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C15H7Br2F2NO/c16-10-1-9(2-11(17)5-10)15(21)14(7-20)8-3-12(18)6-13(19)4-8/h1-6,14H
InChIKeyFFVOUGHTQKTAPX-UHFFFAOYSA-N
XLogP4.98
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.03
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 104853043
3-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 114021353
3-(3-bromo-4-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955663
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
3-(2,4-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955662
3-(3-bromo-5-fluorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560683
3-(3,4-dichlorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496328
3-(3-bromo-2-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955661
2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
CID 107972423
3-(2-bromo-3-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107982684
3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 104853026
3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 107956540

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (CID 107972454) is 3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cc(Br)cc(Br)c1)c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The InChIKey is FFVOUGHTQKTAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Br2F2NO/c16-10-1-9(2-11(17)5-10)15(21)14(7-20)8-3-12(18)6-13(19)4-8/h1-6,14H.
What are the key properties of 3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile has a molecular weight of 415.03 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107972454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).