N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide

C21H12F5NO3 — CID 58846872

IUPACN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccccc1-c1ccc2c(c1)OC(F)(F)O2)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H12F5NO3/c22-20(23,24)15-7-3-1-6-14(15)19(28)27-16-8-4-2-5-13(16)12-9-10-17-18(11-12)30-21(25,26)29-17/h1-11H,(H,27,28)
InChIKeyJNHCYCIFTIDHSK-UHFFFAOYSA-N
MW421.32 g/mol
LogP5.95
Rot. Bonds3

About N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide

N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 58846872) has the molecular formula C21H12F5NO3 and a molecular weight of 421.32 g/mol. Its IUPAC name is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide
PubChem CID58846872
Molecular FormulaC21H12F5NO3
Molecular Weight421.32 g/mol
Exact Mass421.07
IUPAC NameN-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccccc1-c1ccc2c(c1)OC(F)(F)O2)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H12F5NO3/c22-20(23,24)15-7-3-1-6-14(15)19(28)27-16-8-4-2-5-13(16)12-9-10-17-18(11-12)30-21(25,26)29-17/h1-11H,(H,27,28)
InChIKeyJNHCYCIFTIDHSK-UHFFFAOYSA-N
XLogP5.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(2,5-difluorophenyl)-2-(trifluoromethyl)benzamide
CID 7958863
N-(2-cyanophenyl)-2-(trifluoromethyl)benzamide
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N-(2,4-difluorophenyl)-2-(trifluoromethyl)benzamide
CID 2524391
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 146573644
N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542083
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
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CID 103753432
3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride
CID 146573647
2-phenyl-N-(2-phenylphenyl)benzamide
CID 2216278
2-methyl-5-phenyl-N-[2-(trifluoromethyl)phenyl]furan-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide (CID 58846872) is N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide is O=C(Nc1ccccc1-c1ccc2c(c1)OC(F)(F)O2)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is JNHCYCIFTIDHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F5NO3/c22-20(23,24)15-7-3-1-6-14(15)19(28)27-16-8-4-2-5-13(16)12-9-10-17-18(11-12)30-21(25,26)29-17/h1-11H,(H,27,28).
What are the key properties of N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide?
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 421.32 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 58846872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).