N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide

C17H14Br2ClF2N3O — CID 177201508

IUPACN'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide
SMILESCN(CCF)c1cc(Br)c(C(=O)c2cc(F)ccc2Cl)c(Br)c1/N=C/N
InChIInChI=1S/C17H14Br2ClF2N3O/c1-25(5-4-21)13-7-11(18)14(15(19)16(13)24-8-23)17(26)10-6-9(22)2-3-12(10)20/h2-3,6-8H,4-5H2,1H3,(H2,23,24)
InChIKeyNFZCIUVNEWIRIV-UHFFFAOYSA-N
MW509.58 g/mol
LogP5.26
Rot. Bonds6

About N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide

N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide (PubChem CID 177201508) has the molecular formula C17H14Br2ClF2N3O and a molecular weight of 509.58 g/mol. Its IUPAC name is N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide.

Molecular Properties

Compound NameN'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide
PubChem CID177201508
Molecular FormulaC17H14Br2ClF2N3O
Molecular Weight509.58 g/mol
Exact Mass506.92
IUPAC NameN'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide
SMILESCN(CCF)c1cc(Br)c(C(=O)c2cc(F)ccc2Cl)c(Br)c1/N=C/N
InChIInChI=1S/C17H14Br2ClF2N3O/c1-25(5-4-21)13-7-11(18)14(15(19)16(13)24-8-23)17(26)10-6-9(22)2-3-12(10)20/h2-3,6-8H,4-5H2,1H3,(H2,23,24)
InChIKeyNFZCIUVNEWIRIV-UHFFFAOYSA-N
XLogP5.26
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4,6-dibromo-1-(2-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
CID 177201568
[2-amino-4,6-dibromo-1-(3-hydroxypropyl)benzimidazol-5-yl]-(2-chloro-5-fluorophenyl)methanone
CID 177201927
2-chloro-N-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-(2,2-difluoroethylamino)phenyl]acetamide
CID 170750986
(2-bromophenyl)-(2-chloro-5-fluorophenyl)methanone
CID 105394203
(4-amino-2,6-dibromo-3-nitrophenyl)-(5-fluoro-2-methylphenyl)methanone
CID 177201953
N-(2-aminoethyl)-2-bromo-5-fluoro-N-methylbenzamide
CID 62686241
(2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone
CID 170750903
(2-chloro-5-fluorophenyl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 105396746
(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
CID 170750187
N-(2-aminoethyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 62686238
2-chloro-1-(2-chloro-5-fluorophenyl)propan-1-one
CID 118804223
6-bromo-5-(2-chloro-5-fluorobenzoyl)-3-methyl-2-oxo-1-(2,2,2-trifluoroethyl)benzimidazole-4-carbonitrile
CID 174313914

Frequently Asked Questions

What is the IUPAC name of N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide?
The IUPAC name of N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide (CID 177201508) is N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide.
What is the SMILES notation for N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide?
The canonical SMILES for N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide is CN(CCF)c1cc(Br)c(C(=O)c2cc(F)ccc2Cl)c(Br)c1/N=C/N.
What is the InChIKey of N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide?
The InChIKey is NFZCIUVNEWIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2ClF2N3O/c1-25(5-4-21)13-7-11(18)14(15(19)16(13)24-8-23)17(26)10-6-9(22)2-3-12(10)20/h2-3,6-8H,4-5H2,1H3,(H2,23,24).
What are the key properties of N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide?
N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide has a molecular weight of 509.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,4-dibromo-3-(2-chloro-5-fluorobenzoyl)-6-[2-fluoroethyl(methyl)amino]phenyl]methanimidamide is sourced from PubChem (CID 177201508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).