N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide

C11H13BrFN3O2 — CID 56800222

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide
SMILESCC(NC(N)=O)C(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C11H13BrFN3O2/c1-6(16-11(14)18)10(17)15-5-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,15,17)(H3,14,16,18)
InChIKeyWIUDBLPJYYXCQX-UHFFFAOYSA-N
MW318.15 g/mol
LogP1.26
Rot. Bonds4

About N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide

N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide (PubChem CID 56800222) has the molecular formula C11H13BrFN3O2 and a molecular weight of 318.15 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide
PubChem CID56800222
Molecular FormulaC11H13BrFN3O2
Molecular Weight318.15 g/mol
Exact Mass317.02
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide
SMILESCC(NC(N)=O)C(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C11H13BrFN3O2/c1-6(16-11(14)18)10(17)15-5-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,15,17)(H3,14,16,18)
InChIKeyWIUDBLPJYYXCQX-UHFFFAOYSA-N
XLogP1.26
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide (CID 56800222) is N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide is CC(NC(N)=O)C(=O)NCc1ccc(Br)c(F)c1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide?
The InChIKey is WIUDBLPJYYXCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3O2/c1-6(16-11(14)18)10(17)15-5-7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H,15,17)(H3,14,16,18).
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide?
N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide has a molecular weight of 318.15 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-2-(carbamoylamino)propanamide is sourced from PubChem (CID 56800222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).