2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile

C15H7Br2ClFNO — CID 107972423

IUPAC2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Br)cc(Br)c1)c1c(F)cccc1Cl
InChIInChI=1S/C15H7Br2ClFNO/c16-9-4-8(5-10(17)6-9)15(21)11(7-20)14-12(18)2-1-3-13(14)19/h1-6,11H
InChIKeyNODNQGJGSIREIZ-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.49
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile

2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile (PubChem CID 107972423) has the molecular formula C15H7Br2ClFNO and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
PubChem CID107972423
Molecular FormulaC15H7Br2ClFNO
Molecular Weight431.49 g/mol
Exact Mass428.86
IUPAC Name2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Br)cc(Br)c1)c1c(F)cccc1Cl
InChIInChI=1S/C15H7Br2ClFNO/c16-9-4-8(5-10(17)6-9)15(21)11(7-20)14-12(18)2-1-3-13(14)19/h1-6,11H
InChIKeyNODNQGJGSIREIZ-UHFFFAOYSA-N
XLogP5.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-6-fluorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43156823
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333887
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333874
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334060
2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
CID 80733373
3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 107956540
3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107972454
2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43334022
3-(4-bromophenyl)-2-(3-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82803339

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile (CID 107972423) is 2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cc(Br)cc(Br)c1)c1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile?
The InChIKey is NODNQGJGSIREIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Br2ClFNO/c16-9-4-8(5-10(17)6-9)15(21)11(7-20)14-12(18)2-1-3-13(14)19/h1-6,11H.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile?
2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile has a molecular weight of 431.49 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107972423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).