1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea

C10H10BrF3N2O2 — CID 71967369

IUPAC1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea
SMILESCONC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O2/c1-18-16-9(17)15-5-6-2-3-7(11)4-8(6)10(12,13)14/h2-4H,5H2,1H3,(H2,15,16,17)
InChIKeyOSISQRWZYHJYHK-UHFFFAOYSA-N
MW327.10 g/mol
LogP2.83
Rot. Bonds3

About 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea

1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea (PubChem CID 71967369) has the molecular formula C10H10BrF3N2O2 and a molecular weight of 327.10 g/mol. Its IUPAC name is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea
PubChem CID71967369
Molecular FormulaC10H10BrF3N2O2
Molecular Weight327.10 g/mol
Exact Mass325.99
IUPAC Name1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea
SMILESCONC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H10BrF3N2O2/c1-18-16-9(17)15-5-6-2-3-7(11)4-8(6)10(12,13)14/h2-4H,5H2,1H3,(H2,15,16,17)
InChIKeyOSISQRWZYHJYHK-UHFFFAOYSA-N
XLogP2.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide
CID 120873823
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 67195679
[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate
CID 156905176
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
methyl 3-[4-bromo-2-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865195
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,6-diethyl-7,7-dimethyloctanamide
CID 134421058
3-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738234
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 107332770
(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 119313991

Frequently Asked Questions

What is the IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea?
The IUPAC name of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea (CID 71967369) is 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea.
What is the SMILES notation for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea?
The canonical SMILES for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea is CONC(=O)NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea?
The InChIKey is OSISQRWZYHJYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O2/c1-18-16-9(17)15-5-6-2-3-7(11)4-8(6)10(12,13)14/h2-4H,5H2,1H3,(H2,15,16,17).
What are the key properties of 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea?
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea has a molecular weight of 327.10 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea is sourced from PubChem (CID 71967369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).