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

C16H11BrFNO — CID 65308161

IUPAC3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESCc1ccc(Br)cc1C(=O)C(C#N)c1cccc(F)c1
InChIInChI=1S/C16H11BrFNO/c1-10-5-6-12(17)8-14(10)16(20)15(9-19)11-3-2-4-13(18)7-11/h2-8,15H,1H3
InChIKeyQRGXLCSJTWFFIM-UHFFFAOYSA-N
MW332.17 g/mol
LogP4.39
Rot. Bonds3

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

3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile (PubChem CID 65308161) has the molecular formula C16H11BrFNO and a molecular weight of 332.17 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
PubChem CID65308161
Molecular FormulaC16H11BrFNO
Molecular Weight332.17 g/mol
Exact Mass331.00
IUPAC Name3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESCc1ccc(Br)cc1C(=O)C(C#N)c1cccc(F)c1
InChIInChI=1S/C16H11BrFNO/c1-10-5-6-12(17)8-14(10)16(20)15(9-19)11-3-2-4-13(18)7-11/h2-8,15H,1H3
InChIKeyQRGXLCSJTWFFIM-UHFFFAOYSA-N
XLogP4.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
2-(3-fluorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79802733
3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65308011
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61262742
3-(2-bromo-3-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107982684
3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525361
3-(2-bromo-5-fluorophenyl)-2-(4-bromophenyl)-3-oxopropanenitrile
CID 43334126
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
3-(2-chloro-3-fluorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 81453719
3-(2,3-dichlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334550
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile (CID 65308161) is 3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile is Cc1ccc(Br)cc1C(=O)C(C#N)c1cccc(F)c1.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is QRGXLCSJTWFFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO/c1-10-5-6-12(17)8-14(10)16(20)15(9-19)11-3-2-4-13(18)7-11/h2-8,15H,1H3.
What are the key properties of 3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 332.17 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 65308161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).