1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea

C16H15F4N3O2 — CID 30886356

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea
SMILESCc1ccc(CNC(=O)NNc2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C16H15F4N3O2/c1-10-2-3-11(8-14(10)17)9-21-15(24)23-22-12-4-6-13(7-5-12)25-16(18,19)20/h2-8,22H,9H2,1H3,(H2,21,23,24)
InChIKeyRAEDAEZDUOMCSV-UHFFFAOYSA-N
MW357.31 g/mol
LogP3.86
Rot. Bonds5

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea

1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea (PubChem CID 30886356) has the molecular formula C16H15F4N3O2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea
PubChem CID30886356
Molecular FormulaC16H15F4N3O2
Molecular Weight357.31 g/mol
Exact Mass357.11
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea
SMILESCc1ccc(CNC(=O)NNc2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C16H15F4N3O2/c1-10-2-3-11(8-14(10)17)9-21-15(24)23-22-12-4-6-13(7-5-12)25-16(18,19)20/h2-8,22H,9H2,1H3,(H2,21,23,24)
InChIKeyRAEDAEZDUOMCSV-UHFFFAOYSA-N
XLogP3.86
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[4-(trifluoromethoxy)anilino]carbamoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 30886215
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
2-(3,4-dimethylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24646594
N'-[4-(trifluoromethoxy)phenyl]acetohydrazide;hydrochloride
CID 175311511
2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3865446
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111487059
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
2-[(3-fluoro-4-methylphenyl)methylcarbamoylamino]-N-propan-2-ylacetamide
CID 17417817
1-(3-imidazol-1-ylpropyl)-3-[4-(trifluoromethoxy)anilino]urea
CID 71894162

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea (CID 30886356) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea is Cc1ccc(CNC(=O)NNc2ccc(OC(F)(F)F)cc2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea?
The InChIKey is RAEDAEZDUOMCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O2/c1-10-2-3-11(8-14(10)17)9-21-15(24)23-22-12-4-6-13(7-5-12)25-16(18,19)20/h2-8,22H,9H2,1H3,(H2,21,23,24).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea?
1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea has a molecular weight of 357.31 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[4-(trifluoromethoxy)anilino]urea is sourced from PubChem (CID 30886356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).