1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea

C14H11ClF3N3O2 — CID 46672807

IUPAC1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea
SMILESO=C(NNc1ccc(OC(F)(F)F)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11ClF3N3O2/c15-9-2-1-3-11(8-9)19-13(22)21-20-10-4-6-12(7-5-10)23-14(16,17)18/h1-8,20H,(H2,19,21,22)
InChIKeyBQPLLVCODDVJSH-UHFFFAOYSA-N
MW345.71 g/mol
LogP4.39
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea

1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea (PubChem CID 46672807) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea
PubChem CID46672807
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Name1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea
SMILESO=C(NNc1ccc(OC(F)(F)F)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11ClF3N3O2/c15-9-2-1-3-11(8-9)19-13(22)21-20-10-4-6-12(7-5-10)23-14(16,17)18/h1-8,20H,(H2,19,21,22)
InChIKeyBQPLLVCODDVJSH-UHFFFAOYSA-N
XLogP4.39
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 54.39
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-(3-chlorophenyl)-2-[4-(trifluoromethoxy)anilino]acetamide
CID 46571844
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778
1-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxy]urea
CID 115865549
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
1-(3-chlorophenyl)-3-[(6-chloro-2-pyridinyl)amino]urea
CID 4193262
N'-[4-(trifluoromethoxy)phenyl]acetohydrazide;hydrochloride
CID 175311511
3-chloro-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 9442489
N-methyl-4-[3-[2-[[4-(trifluoromethoxy)phenyl]carbamoyl]hydrazinyl]phenoxy]pyridine-2-carboxamide
CID 11385670
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
N'-phenyl-4-(trifluoromethoxy)benzohydrazide
CID 78774950
1-(3-chlorophenyl)-3-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]urea
CID 110536127
1-(3-chloro-4-fluorophenyl)-3-(3-chlorophenyl)urea
CID 742623

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea (CID 46672807) is 1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea is O=C(NNc1ccc(OC(F)(F)F)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea?
The InChIKey is BQPLLVCODDVJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c15-9-2-1-3-11(8-9)19-13(22)21-20-10-4-6-12(7-5-10)23-14(16,17)18/h1-8,20H,(H2,19,21,22).
What are the key properties of 1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea?
1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea has a molecular weight of 345.71 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]urea is sourced from PubChem (CID 46672807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).