2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile

C18H16FNO — CID 62902249

IUPAC2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(F)c(C(=O)C(C#N)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H16FNO/c1-11-4-7-17(19)15(8-11)18(21)16(10-20)14-6-5-12(2)13(3)9-14/h4-9,16H,1-3H3
InChIKeyLKQRLRDOOSLPDN-UHFFFAOYSA-N
MW281.33 g/mol
LogP4.24
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile

2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile (PubChem CID 62902249) has the molecular formula C18H16FNO and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
PubChem CID62902249
Molecular FormulaC18H16FNO
Molecular Weight281.33 g/mol
Exact Mass281.12
IUPAC Name2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccc(F)c(C(=O)C(C#N)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H16FNO/c1-11-4-7-17(19)15(8-11)18(21)16(10-20)14-6-5-12(2)13(3)9-14/h4-9,16H,1-3H3
InChIKeyLKQRLRDOOSLPDN-UHFFFAOYSA-N
XLogP4.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 43333987
2-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 64561068
2-(3,4-dimethylphenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 62903500
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171
3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 82773124
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
3-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 82798200
2-fluoro-5-methylbenzoyl cyanide
CID 83808210
3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61262742
3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 106861376
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
3-(2-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 81110330

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile (CID 62902249) is 2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile is Cc1ccc(F)c(C(=O)C(C#N)c2ccc(C)c(C)c2)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile?
The InChIKey is LKQRLRDOOSLPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO/c1-11-4-7-17(19)15(8-11)18(21)16(10-20)14-6-5-12(2)13(3)9-14/h4-9,16H,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile?
2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile has a molecular weight of 281.33 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 62902249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).