N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide

C13H13F3N2O2 — CID 134858793

IUPACN-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide
SMILESCOC(CC(F)(F)F)(NC(C)=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13F3N2O2/c1-9(19)18-12(20-2,8-13(14,15)16)11-5-3-10(7-17)4-6-11/h3-6H,8H2,1-2H3,(H,18,19)
InChIKeyCEQBDJNRZURGNG-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.45
Rot. Bonds4

About N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide

N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide (PubChem CID 134858793) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide
PubChem CID134858793
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC NameN-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide
SMILESCOC(CC(F)(F)F)(NC(C)=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13F3N2O2/c1-9(19)18-12(20-2,8-13(14,15)16)11-5-3-10(7-17)4-6-11/h3-6H,8H2,1-2H3,(H,18,19)
InChIKeyCEQBDJNRZURGNG-UHFFFAOYSA-N
XLogP2.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3,3,3-trifluoro-1-methoxy-1-(3-methylphenyl)propyl]acetamide
CID 134838437
N-[3,3,3-trifluoro-1-methoxy-1-(4-phenylphenyl)propyl]acetamide
CID 134838646
N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 134838892
N-(3,3,3-trifluoro-1-methoxy-1-phenylpropyl)acetamide
CID 134858821
N-[3,3,3-trifluoro-1-(4-fluorophenyl)-1-methoxypropyl]acetamide
CID 134858881
5-(4-Ethylphenyl)-3,3-difluoro-5-methoxypyrrolidin-2-one
CID 169095498
2-[4-(Methoxymethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 65624130
benzyl N-[2-(4-cyanophenyl)-1,1,1-trifluoropropan-2-yl]carbamate
CID 165942006
N-[(4-cyanophenyl)-methoxymethyl]butanamide
CID 156059126

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide?
The IUPAC name of N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide (CID 134858793) is N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide?
The canonical SMILES for N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide is COC(CC(F)(F)F)(NC(C)=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide?
The InChIKey is CEQBDJNRZURGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-9(19)18-12(20-2,8-13(14,15)16)11-5-3-10(7-17)4-6-11/h3-6H,8H2,1-2H3,(H,18,19).
What are the key properties of N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide?
N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide has a molecular weight of 286.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide is sourced from PubChem (CID 134858793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).