3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea

C12H14BrFN2O — CID 91661468

IUPAC3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea
SMILESC=CCN(C)C(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFN2O/c1-3-6-16(2)12(17)15-8-9-4-5-10(13)11(14)7-9/h3-5,7H,1,6,8H2,2H3,(H,15,17)
InChIKeyAKTWGJQIVXEMIQ-UHFFFAOYSA-N
MW301.16 g/mol
LogP2.92
Rot. Bonds4

About 3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea

3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea (PubChem CID 91661468) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea
PubChem CID91661468
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea
SMILESC=CCN(C)C(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFN2O/c1-3-6-16(2)12(17)15-8-9-4-5-10(13)11(14)7-9/h3-5,7H,1,6,8H2,2H3,(H,15,17)
InChIKeyAKTWGJQIVXEMIQ-UHFFFAOYSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-bromophenyl)ethyl]-N-hydroxyurea
CID 10634989
Acetamide, N-(p-bromobenzyl)-2-fluoro-
CID 198020
N,N'-[(4-bromophenyl)methanediyl]bisprop-2-enamide
CID 2526911
4-p-Bromobenzyl-1-piperazinecarboxamide hydrochloride
CID 24841999
2H-Imidazol-2-one, 5-(4-bromophenyl)-1,3-dihydro-1-(phenylmethyl)-
CID 2414058
4-Fluorobenzylurea
CID 2737289
N-[(acetylamino)(4-bromophenyl)methyl]acetamide
CID 2830161
1-(4-Bromobenzyl)-1-(1-ethylpiperidin-4-yl)-3-(4-fluorobenzyl)urea
CID 46884510
1-Benzyl-1-(3-bromobenzyl)-3-isopropylurea
CID 53322727
[(2-Fluorophenyl)methyl]urea
CID 1471973
1-Ethyl-3-[(4-fluorophenyl)methyl]urea
CID 68217434
N-[(4-bromophenyl)methyl]-2,2,2-trifluoroacetamide
CID 556297

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea (CID 91661468) is 3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea is C=CCN(C)C(=O)NCc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea?
The InChIKey is AKTWGJQIVXEMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c1-3-6-16(2)12(17)15-8-9-4-5-10(13)11(14)7-9/h3-5,7H,1,6,8H2,2H3,(H,15,17).
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea?
3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea has a molecular weight of 301.16 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea is sourced from PubChem (CID 91661468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).