N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide

C11H13BrFN3O — CID 88891722

IUPACN-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide
SMILESCC(/N=C(\N)N(C)C=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H13BrFN3O/c1-7(15-11(14)16(2)6-17)8-3-4-10(13)9(12)5-8/h3-7H,1-2H3,(H2,14,15)
InChIKeyWAMPAIOJAWLREY-UHFFFAOYSA-N
MW302.15 g/mol
LogP2.05
Rot. Bonds3

About N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide

N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide (PubChem CID 88891722) has the molecular formula C11H13BrFN3O and a molecular weight of 302.15 g/mol. Its IUPAC name is N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide.

Molecular Properties

Compound NameN-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide
PubChem CID88891722
Molecular FormulaC11H13BrFN3O
Molecular Weight302.15 g/mol
Exact Mass301.02
IUPAC NameN-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide
SMILESCC(/N=C(\N)N(C)C=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H13BrFN3O/c1-7(15-11(14)16(2)6-17)8-3-4-10(13)9(12)5-8/h3-7H,1-2H3,(H2,14,15)
InChIKeyWAMPAIOJAWLREY-UHFFFAOYSA-N
XLogP2.05
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide?
The IUPAC name of N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide (CID 88891722) is N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide.
What is the SMILES notation for N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide?
The canonical SMILES for N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide is CC(/N=C(\N)N(C)C=O)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide?
The InChIKey is WAMPAIOJAWLREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3O/c1-7(15-11(14)16(2)6-17)8-3-4-10(13)9(12)5-8/h3-7H,1-2H3,(H2,14,15).
What are the key properties of N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide?
N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide has a molecular weight of 302.15 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[1-(3-bromo-4-fluorophenyl)ethyl]carbamimidoyl]-N-methylformamide is sourced from PubChem (CID 88891722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).