1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol

C15H18BrF3N2O2 — CID 169150531

IUPAC1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol
SMILESCC1=C(C(F)(F)F)CC1NC(=O)NCc1cccc(Br)c1.CO
InChIInChI=1S/C14H14BrF3N2O.CH4O/c1-8-11(14(16,17)18)6-12(8)20-13(21)19-7-9-3-2-4-10(15)5-9;1-2/h2-5,12H,6-7H2,1H3,(H2,19,20,21);2H,1H3
InChIKeyOTZIBLOEUNFKMD-UHFFFAOYSA-N
MW395.22 g/mol
LogP3.51
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol

1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol (PubChem CID 169150531) has the molecular formula C15H18BrF3N2O2 and a molecular weight of 395.22 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol
PubChem CID169150531
Molecular FormulaC15H18BrF3N2O2
Molecular Weight395.22 g/mol
Exact Mass394.05
IUPAC Name1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol
SMILESCC1=C(C(F)(F)F)CC1NC(=O)NCc1cccc(Br)c1.CO
InChIInChI=1S/C14H14BrF3N2O.CH4O/c1-8-11(14(16,17)18)6-12(8)20-13(21)19-7-9-3-2-4-10(15)5-9;1-2/h2-5,12H,6-7H2,1H3,(H2,19,20,21);2H,1H3
InChIKeyOTZIBLOEUNFKMD-UHFFFAOYSA-N
XLogP3.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-1-(3-bromobenzyl)-3-isopropylurea
CID 53322727
US20250002452, Example 16
CID 169150549
US20250002452, Example 36
CID 169150640
N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide
CID 2495387
3-[(2-Bromo-5-fluorophenyl)methyl]-1-(2,2-difluoroethyl)-1-methylurea
CID 56825712
1-[(3-Bromo-5-fluorophenyl)methyl]-3-[1-(2-hydroxyethyl)cyclobutyl]urea
CID 84587604
1-[(5-Bromo-2-methylphenyl)methyl]-3-(3-hydroxypropyl)urea
CID 99824131
1-[(4-Bromo-2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 99824396
1-[1-(3-Bromo-4-fluorophenyl)ethyl]-1-hydroxy-3-methylurea
CID 19780529
1-[(2-Bromophenyl)methyl]-3-(2-fluoroethyl)urea
CID 25119142
1-[(3-Bromophenyl)methyl]-3-(2-fluoroethyl)urea
CID 25119143
1-[1-(3-Bromo-4-fluorophenyl)ethyl]-1-hydroxyurea
CID 54090963

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol (CID 169150531) is 1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol is CC1=C(C(F)(F)F)CC1NC(=O)NCc1cccc(Br)c1.CO.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol?
The InChIKey is OTZIBLOEUNFKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O.CH4O/c1-8-11(14(16,17)18)6-12(8)20-13(21)19-7-9-3-2-4-10(15)5-9;1-2/h2-5,12H,6-7H2,1H3,(H2,19,20,21);2H,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol?
1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol has a molecular weight of 395.22 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[2-methyl-3-(trifluoromethyl)cyclobut-2-en-1-yl]urea;methanol is sourced from PubChem (CID 169150531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).