3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride

C15H7ClF3NO4 — CID 146573647

IUPAC3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride
SMILESO=C(Nc1cccc(C(=O)Cl)c1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H7ClF3NO4/c16-13(21)8-2-1-3-9(12(8)17)20-14(22)7-4-5-10-11(6-7)24-15(18,19)23-10/h1-6H,(H,20,22)
InChIKeyFVODXTRFHJRYQS-UHFFFAOYSA-N
MW357.67 g/mol
LogP3.78
Rot. Bonds3

About 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride

3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride (PubChem CID 146573647) has the molecular formula C15H7ClF3NO4 and a molecular weight of 357.67 g/mol. Its IUPAC name is 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride.

Molecular Properties

Compound Name3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride
PubChem CID146573647
Molecular FormulaC15H7ClF3NO4
Molecular Weight357.67 g/mol
Exact Mass357.00
IUPAC Name3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride
SMILESO=C(Nc1cccc(C(=O)Cl)c1F)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H7ClF3NO4/c16-13(21)8-2-1-3-9(12(8)17)20-14(22)7-4-5-10-11(6-7)24-15(18,19)23-10/h1-6H,(H,20,22)
InChIKeyFVODXTRFHJRYQS-UHFFFAOYSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.67
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfanylbenzamide
CID 107020546
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
2-chloro-3-[[4-(trifluoromethyl)benzoyl]amino]benzoyl chloride
CID 150007971
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethylamino)benzamide
CID 91611985
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-sulfamoylbenzamide
CID 26954340
N-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 571626
2-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropan-1-one
CID 116998271
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
1-(3-chlorophenyl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea
CID 132846933
3-bromo-N-(2,3-difluorophenyl)-4-fluorobenzamide
CID 103707138
N-(2,6-dibromophenyl)-3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluorobenzamide;3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoethyl]-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
CID 158755360

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride?
The IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride (CID 146573647) is 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride.
What is the SMILES notation for 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride?
The canonical SMILES for 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride is O=C(Nc1cccc(C(=O)Cl)c1F)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride?
The InChIKey is FVODXTRFHJRYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3NO4/c16-13(21)8-2-1-3-9(12(8)17)20-14(22)7-4-5-10-11(6-7)24-15(18,19)23-10/h1-6H,(H,20,22).
What are the key properties of 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride?
3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride has a molecular weight of 357.67 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-1,3-benzodioxole-5-carbonyl)amino]-2-fluorobenzoyl chloride is sourced from PubChem (CID 146573647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).