2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide

C17H11Br2Cl2F3N2O2 — CID 170750986

IUPAC2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide
SMILESO=C(CCl)Nc1c(NCC(F)F)cc(Br)c(C(=O)c2cc(F)ccc2Cl)c1Br
InChIInChI=1S/C17H11Br2Cl2F3N2O2/c18-9-4-11(25-6-12(23)24)16(26-13(27)5-20)15(19)14(9)17(28)8-3-7(22)1-2-10(8)21/h1-4,12,25H,5-6H2,(H,26,27)
InChIKeyMLVLIYJUQXYMTR-UHFFFAOYSA-N
MW563.00 g/mol
LogP6.09
Rot. Bonds7

About 2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide

2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide (PubChem CID 170750986) has the molecular formula C17H11Br2Cl2F3N2O2 and a molecular weight of 563.00 g/mol. Its IUPAC name is 2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide
PubChem CID170750986
Molecular FormulaC17H11Br2Cl2F3N2O2
Molecular Weight563.00 g/mol
Exact Mass559.85
IUPAC Name2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide
SMILESO=C(CCl)Nc1c(NCC(F)F)cc(Br)c(C(=O)c2cc(F)ccc2Cl)c1Br
InChIInChI=1S/C17H11Br2Cl2F3N2O2/c18-9-4-11(25-6-12(23)24)16(26-13(27)5-20)15(19)14(9)17(28)8-3-7(22)1-2-10(8)21/h1-4,12,25H,5-6H2,(H,26,27)
InChIKeyMLVLIYJUQXYMTR-UHFFFAOYSA-N
XLogP6.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.00
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline
CID 107635577
[2-amino-4,6-dibromo-1-(2-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
CID 177201568
(2-bromophenyl)-(2-chloro-5-fluorophenyl)methanone
CID 105394203
N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide
CID 177201508
[2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
CID 177201927
3-amino-N-(2-bromo-4-fluorophenyl)-2,2-dimethylpropanamide
CID 115426126
N-(2,2-difluoroethyl)-2,4-difluoroaniline
CID 60922655
2-chloro-5-fluoro-N-hydroxybenzamide
CID 130688031
2-(2-bromo-4-fluoroanilino)-1-(2-chlorophenyl)ethanol
CID 60901352
N-(2-bromo-4-fluorophenyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 28938648
2-chloro-N-[4-fluoro-2-(hydroxymethyl)phenyl]acetamide
CID 169107279
methyl 2-[(2-chloroacetyl)amino]-4-fluorobenzoate
CID 43701749

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide?
The IUPAC name of 2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide (CID 170750986) is 2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide is O=C(CCl)Nc1c(NCC(F)F)cc(Br)c(C(=O)c2cc(F)ccc2Cl)c1Br.
What is the InChIKey of 2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide?
The InChIKey is MLVLIYJUQXYMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2Cl2F3N2O2/c18-9-4-11(25-6-12(23)24)16(26-13(27)5-20)15(19)14(9)17(28)8-3-7(22)1-2-10(8)21/h1-4,12,25H,5-6H2,(H,26,27).
What are the key properties of 2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide?
2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide has a molecular weight of 563.00 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide is sourced from PubChem (CID 170750986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).