N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide

C9H10BrFN4O — CID 174571638

IUPACN-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide
SMILESCC(=O)NC(N)=NNc1cc(F)ccc1Br
InChIInChI=1S/C9H10BrFN4O/c1-5(16)13-9(12)15-14-8-4-6(11)2-3-7(8)10/h2-4,14H,1H3,(H3,12,13,15,16)
InChIKeyQJZFETWQQPRNMX-UHFFFAOYSA-N
MW289.11 g/mol
LogP1.37
Rot. Bonds2

About N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide

N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide (PubChem CID 174571638) has the molecular formula C9H10BrFN4O and a molecular weight of 289.11 g/mol. Its IUPAC name is N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide.

Molecular Properties

Compound NameN-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide
PubChem CID174571638
Molecular FormulaC9H10BrFN4O
Molecular Weight289.11 g/mol
Exact Mass288.00
IUPAC NameN-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide
SMILESCC(=O)NC(N)=NNc1cc(F)ccc1Br
InChIInChI=1S/C9H10BrFN4O/c1-5(16)13-9(12)15-14-8-4-6(11)2-3-7(8)10/h2-4,14H,1H3,(H3,12,13,15,16)
InChIKeyQJZFETWQQPRNMX-UHFFFAOYSA-N
XLogP1.37
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-fluorophenyl)urea
CID 99639427
1-(2-bromo-5-fluorophenyl)-2-tert-butylguanidine
CID 107638216
2-acetamido-N-(2-bromo-5-fluorophenyl)acetamide
CID 103753391
3-(2-bromo-5-fluorophenyl)-1,1-dimethylurea
CID 103755890
methyl (3E)-3-[(2-bromo-5-methylphenyl)hydrazinylidene]-2-[(4-fluorophenyl)methyl]butanoate
CID 10024345
N-(2-bromo-5-fluorophenyl)-2,2-difluoropropanamide
CID 130674064
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
3-amino-N-(2-bromo-5-fluorophenyl)-2-methylpropanamide
CID 107625700
prop-2-ynyl N-(2-bromo-5-fluorophenyl)carbamate
CID 131151109
(2S)-2-amino-N-(2-bromo-5-fluorophenyl)butanamide
CID 103794714
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
2-amino-5-(2-bromo-5-fluoroanilino)benzamide
CID 107637874

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide?
The IUPAC name of N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide (CID 174571638) is N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide.
What is the SMILES notation for N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide?
The canonical SMILES for N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide is CC(=O)NC(N)=NNc1cc(F)ccc1Br.
What is the InChIKey of N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide?
The InChIKey is QJZFETWQQPRNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN4O/c1-5(16)13-9(12)15-14-8-4-6(11)2-3-7(8)10/h2-4,14H,1H3,(H3,12,13,15,16).
What are the key properties of N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide?
N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide has a molecular weight of 289.11 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-bromo-5-fluoroanilino)carbamimidoyl]acetamide is sourced from PubChem (CID 174571638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).