N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide

C13H13F6NO2 — CID 134838892

IUPACN-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCOC(CC(F)(F)F)(NC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F6NO2/c1-8(21)20-11(22-2,7-12(14,15)16)9-3-5-10(6-4-9)13(17,18)19/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeyVQLORFQHSIUOEV-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.59
Rot. Bonds4

About N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide

N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide (PubChem CID 134838892) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
PubChem CID134838892
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC NameN-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
SMILESCOC(CC(F)(F)F)(NC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F6NO2/c1-8(21)20-11(22-2,7-12(14,15)16)9-3-5-10(6-4-9)13(17,18)19/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeyVQLORFQHSIUOEV-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]propanamide
CID 51082979
Trifluoroacetamidophenylethanol
CID 129800673
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-[1-(4-cyanophenyl)-3,3,3-trifluoro-1-methoxypropyl]acetamide
CID 134858793
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
N-(3,3,3-trifluoro-1-methoxy-1-naphthalen-2-ylpropyl)acetamide
CID 138966445
N-[(2S)-2,3,3,3-tetrafluoro-2-[4-(methoxymethyl)phenyl]propyl]acetamide
CID 176438952
N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)propanamide
CID 788858
[1-(2-Fluorophenyl)-1-methoxyethyl]carbamic acid
CID 66877184
[1-(2,3-Difluorophenyl)-1-methoxyethyl]carbamic acid
CID 68726221

Frequently Asked Questions

What is the IUPAC name of N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
The IUPAC name of N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide (CID 134838892) is N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide.
What is the SMILES notation for N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
The canonical SMILES for N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide is COC(CC(F)(F)F)(NC(C)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
The InChIKey is VQLORFQHSIUOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO2/c1-8(21)20-11(22-2,7-12(14,15)16)9-3-5-10(6-4-9)13(17,18)19/h3-6H,7H2,1-2H3,(H,20,21).
What are the key properties of N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide?
N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide has a molecular weight of 329.24 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3,3-trifluoro-1-methoxy-1-[4-(trifluoromethyl)phenyl]propyl]acetamide is sourced from PubChem (CID 134838892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).