3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile

C15H8BrClFNO — CID 107954485

IUPAC3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)cc(Br)c1)c1cccc(F)c1
InChIInChI=1S/C15H8BrClFNO/c16-11-4-10(5-12(17)7-11)15(20)14(8-19)9-2-1-3-13(18)6-9/h1-7,14H
InChIKeyWRMGTKQODNJUTP-UHFFFAOYSA-N
MW352.59 g/mol
LogP4.73
Rot. Bonds3

About 3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile

3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile (PubChem CID 107954485) has the molecular formula C15H8BrClFNO and a molecular weight of 352.59 g/mol. Its IUPAC name is 3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
PubChem CID107954485
Molecular FormulaC15H8BrClFNO
Molecular Weight352.59 g/mol
Exact Mass350.95
IUPAC Name3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)cc(Br)c1)c1cccc(F)c1
InChIInChI=1S/C15H8BrClFNO/c16-11-4-10(5-12(17)7-11)15(20)14(8-19)9-2-1-3-13(18)6-9/h1-7,14H
InChIKeyWRMGTKQODNJUTP-UHFFFAOYSA-N
XLogP4.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-5-chlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 107956540
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107972454
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
3-(2-chloro-3-fluorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 81453719
3-(2,3-dichlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334550
2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 107988482
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
2-(2-chloro-6-fluorophenyl)-3-(3,5-dibromophenyl)-3-oxopropanenitrile
CID 107972423
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334536
3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 104853043
3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 80644228

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile (CID 107954485) is 3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cc(Cl)cc(Br)c1)c1cccc(F)c1.
What is the InChIKey of 3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is WRMGTKQODNJUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClFNO/c16-11-4-10(5-12(17)7-11)15(20)14(8-19)9-2-1-3-13(18)6-9/h1-7,14H.
What are the key properties of 3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 352.59 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107954485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).