N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide

C14H15F3N2O — CID 101197575

IUPACN-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide
SMILESCC(C)C(C#N)N(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c1-10(2)12(8-18)19(13(20)14(15,16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3
InChIKeyMGVTURFKKAROIX-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.13
Rot. Bonds4

About N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide

N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide (PubChem CID 101197575) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide
PubChem CID101197575
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC NameN-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide
SMILESCC(C)C(C#N)N(Cc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O/c1-10(2)12(8-18)19(13(20)14(15,16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3
InChIKeyMGVTURFKKAROIX-UHFFFAOYSA-N
XLogP3.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-[(1R)-1-cyanohexyl]-2,2,2-trifluoroacetamide
CID 134917005
N-benzyl-N-[cyano(cyclohexen-1-yl)methyl]-2,2,2-trifluoroacetamide
CID 135070982
N-benzyl-N-[(1S)-1-cyano-2,2-dimethylpropyl]acetamide
CID 102158521
benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
CID 87121485
(2S)-2-amino-N-benzyl-3-methyl-N-propan-2-ylbutanamide
CID 22690747
N-benzyl-2-cyano-N-propan-2-ylacetamide
CID 24702925
benzyl(butan-2-yl)carbamic acid
CID 18954164
N-benzyl-N-propan-2-ylacetamide
CID 23534449
(Z)-N-benzyl-3-(N-benzylanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108830051
N-benzyl-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 126749944
N-benzyl-N-[2-(dimethylamino)ethyl]-2,2,2-trifluoroacetamide
CID 60707749
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide (CID 101197575) is N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide is CC(C)C(C#N)N(Cc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide?
The InChIKey is MGVTURFKKAROIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-10(2)12(8-18)19(13(20)14(15,16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3.
What are the key properties of N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide?
N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide has a molecular weight of 284.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101197575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).