N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C19H12F3N3O5 — CID 155669377

IUPACN-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESN#CC(F)(c1ccccc1C1(NC(=O)c2ccc3c(c2)OC(F)(F)O3)CC1)[N+](=O)[O-]
InChIInChI=1S/C19H12F3N3O5/c20-18(10-23,25(27)28)13-4-2-1-3-12(13)17(7-8-17)24-16(26)11-5-6-14-15(9-11)30-19(21,22)29-14/h1-6,9H,7-8H2,(H,24,26)
InChIKeyVFJMQDKLMLBBKI-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.35
Rot. Bonds5

About N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 155669377) has the molecular formula C19H12F3N3O5 and a molecular weight of 419.32 g/mol. Its IUPAC name is N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
PubChem CID155669377
Molecular FormulaC19H12F3N3O5
Molecular Weight419.32 g/mol
Exact Mass419.07
IUPAC NameN-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
SMILESN#CC(F)(c1ccccc1C1(NC(=O)c2ccc3c(c2)OC(F)(F)O3)CC1)[N+](=O)[O-]
InChIInChI=1S/C19H12F3N3O5/c20-18(10-23,25(27)28)13-4-2-1-3-12(13)17(7-8-17)24-16(26)11-5-6-14-15(9-11)30-19(21,22)29-14/h1-6,9H,7-8H2,(H,24,26)
InChIKeyVFJMQDKLMLBBKI-UHFFFAOYSA-N
XLogP3.35
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanocyclohexyl)-1,3-dioxaindane-5-carboxamide
CID 47008409
N-[1-(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(trifluoromethyl)benzamide
CID 91981333
2,2-difluoro-N-(1H-inden-2-yl)-1,3-benzodioxole-5-carboxamide
CID 141746170
2,2-difluoro-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3593191
N-[(E)-1-(1,3-benzodioxol-5-yl)-1-cyano-3,3-dimethylbut-1-en-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 10002671
2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide
CID 46239501
N-[1-(4-fluorophenyl)cyclobutyl]-1,3-benzodioxole-5-carboxamide
CID 48033332
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 56218632
N-[1-(2-fluorophenyl)cyclopentyl]-1,3-benzodioxole-5-carboxamide
CID 71684236
N-[2-(trifluoromethyl)benzyl]-1,3-benzodioxole-5-carboxamide
CID 71822449
N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]-1,3-benzodioxole-5-carboxamide
CID 99811535
N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 108542428

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 155669377) is N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is N#CC(F)(c1ccccc1C1(NC(=O)c2ccc3c(c2)OC(F)(F)O3)CC1)[N+](=O)[O-].
What is the InChIKey of N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
The InChIKey is VFJMQDKLMLBBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O5/c20-18(10-23,25(27)28)13-4-2-1-3-12(13)17(7-8-17)24-16(26)11-5-6-14-15(9-11)30-19(21,22)29-14/h1-6,9H,7-8H2,(H,24,26).
What are the key properties of N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?
N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 419.32 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(cyano-fluoro-nitromethyl)phenyl]cyclopropyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 155669377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).