N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide

C18H17BrF3N3O — CID 171072319

IUPACN-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide
SMILES[H]/N=C/c1cc(Nc2ccc(F)c(F)c2)c(Br)c(F)c1NC(=O)C(C)(C)C
InChIInChI=1S/C18H17BrF3N3O/c1-18(2,3)17(26)25-16-9(8-23)6-13(14(19)15(16)22)24-10-4-5-11(20)12(21)7-10/h4-8,23-24H,1-3H3,(H,25,26)/b23-8+
InChIKeyRGKHSYCPYPHEMY-LIMNOBDPSA-N
MW428.25 g/mol
LogP5.59
Rot. Bonds4

About N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide

N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide (PubChem CID 171072319) has the molecular formula C18H17BrF3N3O and a molecular weight of 428.25 g/mol. Its IUPAC name is N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide
PubChem CID171072319
Molecular FormulaC18H17BrF3N3O
Molecular Weight428.25 g/mol
Exact Mass427.05
IUPAC NameN-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide
SMILES[H]/N=C/c1cc(Nc2ccc(F)c(F)c2)c(Br)c(F)c1NC(=O)C(C)(C)C
InChIInChI=1S/C18H17BrF3N3O/c1-18(2,3)17(26)25-16-9(8-23)6-13(14(19)15(16)22)24-10-4-5-11(20)12(21)7-10/h4-8,23-24H,1-3H3,(H,25,26)/b23-8+
InChIKeyRGKHSYCPYPHEMY-LIMNOBDPSA-N
XLogP5.59
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.25
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-N-(3,4-difluorophenyl)-5-methanimidoyl-3-phosphanylbenzene-1,4-diamine
CID 177325842
N,N'-bis(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970184
N-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanamide
CID 63939054
N-[4-(2,4-difluoroanilino)phenyl]-2,2-dimethylpropanamide
CID 112989406
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
N-(3,4-difluorophenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108970179
N-[2-chloro-4-(4-fluorophenyl)-6-methanimidoyl-8-methyl-3-propan-2-ylquinolin-7-yl]-2,2-dimethylpropanamide
CID 166783482
N-(3,4-difluorophenyl)-N'-(2,6-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108968124
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
N-[1-(2-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-5-yl]-2,2-dimethylpropanamide
CID 155734587
1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
CID 171854849
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide (CID 171072319) is N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide is [H]/N=C/c1cc(Nc2ccc(F)c(F)c2)c(Br)c(F)c1NC(=O)C(C)(C)C.
What is the InChIKey of N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide?
The InChIKey is RGKHSYCPYPHEMY-LIMNOBDPSA-N. The full InChI is InChI=1S/C18H17BrF3N3O/c1-18(2,3)17(26)25-16-9(8-23)6-13(14(19)15(16)22)24-10-4-5-11(20)12(21)7-10/h4-8,23-24H,1-3H3,(H,25,26)/b23-8+.
What are the key properties of N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide?
N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide has a molecular weight of 428.25 g/mol, XLogP of 5.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-(3,4-difluoroanilino)-2-fluoro-6-methanimidoylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 171072319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).