N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide

C17H23FN2O — CID 63359559

IUPACN-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCc1ccc(C#N)cc1F)CC(C)(C)C
InChIInChI=1S/C17H23FN2O/c1-12(9-17(2,3)4)7-16(21)20-11-14-6-5-13(10-19)8-15(14)18/h5-6,8,12H,7,9,11H2,1-4H3,(H,20,21)
InChIKeyOXDGKIACMLFIAD-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.78
Rot. Bonds5

About N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide

N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide (PubChem CID 63359559) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide
PubChem CID63359559
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC NameN-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCc1ccc(C#N)cc1F)CC(C)(C)C
InChIInChI=1S/C17H23FN2O/c1-12(9-17(2,3)4)7-16(21)20-11-14-6-5-13(10-19)8-15(14)18/h5-6,8,12H,7,9,11H2,1-4H3,(H,20,21)
InChIKeyOXDGKIACMLFIAD-UHFFFAOYSA-N
XLogP3.78
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]-4-methylpentanamide
CID 55191081
N-[(4-cyano-2-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78944983
N-[(4-cyano-2-fluorophenyl)methyl]nonanamide
CID 63547890
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
N-[(4-cyano-2-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538113
N-tert-butyl-2-[[N-[(4-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111767817
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
N-[(4-cyano-2-fluorophenyl)methyl]-2-thiophen-3-ylacetamide
CID 63359741
N-[(4-cyano-2-fluorophenyl)methyl]-4-(2-methylpropyl)benzamide
CID 86893384
2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide
CID 43567000
methyl 2-[(4-cyano-2-fluorophenyl)methylsulfamoyl]propanoate
CID 63359222
N-[(4-cyano-2-fluorophenyl)methyl]-4-ethylbenzamide
CID 63359701

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide?
The IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide (CID 63359559) is N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide is CC(CC(=O)NCc1ccc(C#N)cc1F)CC(C)(C)C.
What is the InChIKey of N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide?
The InChIKey is OXDGKIACMLFIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-12(9-17(2,3)4)7-16(21)20-11-14-6-5-13(10-19)8-15(14)18/h5-6,8,12H,7,9,11H2,1-4H3,(H,20,21).
What are the key properties of N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide?
N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide has a molecular weight of 290.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2-fluorophenyl)methyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 63359559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).