N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide

C10H8F3NO3 — CID 795667

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)9(15)14-4-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H,14,15)
InChIKeyNGNSCJFIZWKKCW-UHFFFAOYSA-N
MW247.17 g/mol
LogP1.59
Rot. Bonds2

About N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide (PubChem CID 795667) has the molecular formula C10H8F3NO3 and a molecular weight of 247.17 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
PubChem CID795667
Molecular FormulaC10H8F3NO3
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C10H8F3NO3/c11-10(12,13)9(15)14-4-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H,14,15)
InChIKeyNGNSCJFIZWKKCW-UHFFFAOYSA-N
XLogP1.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 5086006
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79805023
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957599
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60647375
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide (CID 795667) is N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide is O=C(NCc1ccc2c(c1)OCO2)C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide?
The InChIKey is NGNSCJFIZWKKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3/c11-10(12,13)9(15)14-4-6-1-2-7-8(3-6)17-5-16-7/h1-3H,4-5H2,(H,14,15).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide has a molecular weight of 247.17 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 795667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).