3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile

C16H10BrF2NO — CID 104853043

IUPAC3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESCc1cc(Br)cc(C(=O)C(C#N)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H10BrF2NO/c1-9-2-11(4-12(17)3-9)16(21)15(8-20)10-5-13(18)7-14(19)6-10/h2-7,15H,1H3
InChIKeyCQBFZEKQSNAOHN-UHFFFAOYSA-N
MW350.16 g/mol
LogP4.53
Rot. Bonds3

About 3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile

3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (PubChem CID 104853043) has the molecular formula C16H10BrF2NO and a molecular weight of 350.16 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
PubChem CID104853043
Molecular FormulaC16H10BrF2NO
Molecular Weight350.16 g/mol
Exact Mass348.99
IUPAC Name3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
SMILESCc1cc(Br)cc(C(=O)C(C#N)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H10BrF2NO/c1-9-2-11(4-12(17)3-9)16(21)15(8-20)10-5-13(18)7-14(19)6-10/h2-7,15H,1H3
InChIKeyCQBFZEKQSNAOHN-UHFFFAOYSA-N
XLogP4.53
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dibromophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107972454
3-(3-bromo-5-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 104853026
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
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-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 106861376
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-(2-bromo-3-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107982684
1-(3-bromo-5-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone
CID 104853123
2-(3-bromo-5-methylbenzoyl)pentanenitrile
CID 104853055
3-(3-bromo-5-fluorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560683

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile (CID 104853043) is 3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is Cc1cc(Br)cc(C(=O)C(C#N)c2cc(F)cc(F)c2)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
The InChIKey is CQBFZEKQSNAOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF2NO/c1-9-2-11(4-12(17)3-9)16(21)15(8-20)10-5-13(18)7-14(19)6-10/h2-7,15H,1H3.
What are the key properties of 3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile?
3-(3-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile has a molecular weight of 350.16 g/mol, XLogP of 4.53, 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-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 104853043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).