N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide

C13H13F3N2O — CID 87226654

IUPACN-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCC(C)C(NC(=O)C(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C13H13F3N2O/c1-8(2)11(18-12(19)13(14,15)16)10-5-3-9(7-17)4-6-10/h3-6,8,11H,1-2H3,(H,18,19)
InChIKeyFFLUQXXWKCBHKK-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.93
Rot. Bonds3

About N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide

N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 87226654) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide
PubChem CID87226654
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC NameN-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCC(C)C(NC(=O)C(F)(F)F)c1ccc(C#N)cc1
InChIInChI=1S/C13H13F3N2O/c1-8(2)11(18-12(19)13(14,15)16)10-5-3-9(7-17)4-6-10/h3-6,8,11H,1-2H3,(H,18,19)
InChIKeyFFLUQXXWKCBHKK-UHFFFAOYSA-N
XLogP2.93
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide
CID 146250240
4-cyano-N-[1-(4-ethylphenyl)-2-methylpropyl]benzamide
CID 17444680
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
N-[1-(4-cyanophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958173
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108968519
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
N-[1-(4-cyanophenyl)ethyl]-3-hydroxybenzamide
CID 86785759
N-[(1R)-1-(4-cyanophenyl)ethyl]-3-hydroxybenzamide
CID 99853114
[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
CID 90310855

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide (CID 87226654) is N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide is CC(C)C(NC(=O)C(F)(F)F)c1ccc(C#N)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide?
The InChIKey is FFLUQXXWKCBHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-8(2)11(18-12(19)13(14,15)16)10-5-3-9(7-17)4-6-10/h3-6,8,11H,1-2H3,(H,18,19).
What are the key properties of N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide?
N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 270.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87226654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).