2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile

C17H15FN2O2 — CID 166168947

IUPAC2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile
SMILESCNc1ccc(Oc2c(F)ccc(C)c2C#N)cc1C(C)=O
InChIInChI=1S/C17H15FN2O2/c1-10-4-6-15(18)17(14(10)9-19)22-12-5-7-16(20-3)13(8-12)11(2)21/h4-8,20H,1-3H3
InChIKeyDDAFETJAWNXLQE-UHFFFAOYSA-N
MW298.32 g/mol
LogP4.04
Rot. Bonds4

About 2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile

2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile (PubChem CID 166168947) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile
PubChem CID166168947
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile
SMILESCNc1ccc(Oc2c(F)ccc(C)c2C#N)cc1C(C)=O
InChIInChI=1S/C17H15FN2O2/c1-10-4-6-15(18)17(14(10)9-19)22-12-5-7-16(20-3)13(8-12)11(2)21/h4-8,20H,1-3H3
InChIKeyDDAFETJAWNXLQE-UHFFFAOYSA-N
XLogP4.04
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile
CID 166168415
2-(3-acetyl-4-methylphenoxy)-3,6-dimethylbenzonitrile
CID 166168641
4-(2-acetyl-6-fluorophenoxy)benzonitrile
CID 114058519
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
2-acetyl-6-fluoro-4-methoxybenzonitrile
CID 131604971
6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
CID 131396248
S-methyl 2-(aminomethylideneamino)-5-[2-cyano-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluorophenoxy]benzenecarbothioate
CID 177010592
1-[2-amino-4-(3-fluoro-4-methylphenoxy)phenyl]ethanone
CID 107168510
2-acetyl-6-fluoro-4-iodobenzonitrile
CID 131536374
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane
CID 155747876
1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]ethanone
CID 142513728

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile?
The IUPAC name of 2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile (CID 166168947) is 2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile.
What is the SMILES notation for 2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile?
The canonical SMILES for 2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile is CNc1ccc(Oc2c(F)ccc(C)c2C#N)cc1C(C)=O.
What is the InChIKey of 2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile?
The InChIKey is DDAFETJAWNXLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c1-10-4-6-15(18)17(14(10)9-19)22-12-5-7-16(20-3)13(8-12)11(2)21/h4-8,20H,1-3H3.
What are the key properties of 2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile?
2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile has a molecular weight of 298.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-4-(methylamino)phenoxy]-3-fluoro-6-methylbenzonitrile is sourced from PubChem (CID 166168947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).