N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide

C9H4F5NO3 — CID 121234944

IUPACN-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cccc2c1OC(F)(F)O2)C(F)(F)F
InChIInChI=1S/C9H4F5NO3/c10-8(11,12)7(16)15-4-2-1-3-5-6(4)18-9(13,14)17-5/h1-3H,(H,15,16)
InChIKeyBSVXVZJXVAFFLI-UHFFFAOYSA-N
MW269.13 g/mol
LogP2.51
Rot. Bonds1

About N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide

N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide (PubChem CID 121234944) has the molecular formula C9H4F5NO3 and a molecular weight of 269.13 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide
PubChem CID121234944
Molecular FormulaC9H4F5NO3
Molecular Weight269.13 g/mol
Exact Mass269.01
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cccc2c1OC(F)(F)O2)C(F)(F)F
InChIInChI=1S/C9H4F5NO3/c10-8(11,12)7(16)15-4-2-1-3-5-6(4)18-9(13,14)17-5/h1-3H,(H,15,16)
InChIKeyBSVXVZJXVAFFLI-UHFFFAOYSA-N
XLogP2.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-4-yl)-6-oxo-1H-pyrazine-3-carboxamide
CID 166386048
1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
CID 89221022
(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 118296365
N'-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-methylacetohydrazide
CID 171823645
methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate
CID 82665423
(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
CID 11074155
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)urea
CID 170288112
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
CID 130277859
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 58846872
2,2,2-trifluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]acetamide
CID 88921988
2,2,2-trifluoro-N-(1H-indol-4-yl)acetamide
CID 110470939

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide (CID 121234944) is N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide is O=C(Nc1cccc2c1OC(F)(F)O2)C(F)(F)F.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide?
The InChIKey is BSVXVZJXVAFFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5NO3/c10-8(11,12)7(16)15-4-2-1-3-5-6(4)18-9(13,14)17-5/h1-3H,(H,15,16).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide?
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide has a molecular weight of 269.13 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 121234944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).