1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea

C14H10F3N3O5 — CID 69012561

IUPAC1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3N3O5/c15-14(16,17)25-10-4-1-8(2-5-10)18-13(22)19-9-3-6-12(21)11(7-9)20(23)24/h1-7,21H,(H2,18,19,22)
InChIKeyYWJGHKKARXLWCK-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.84
Rot. Bonds4

About 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 69012561) has the molecular formula C14H10F3N3O5 and a molecular weight of 357.24 g/mol. Its IUPAC name is 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID69012561
Molecular FormulaC14H10F3N3O5
Molecular Weight357.24 g/mol
Exact Mass357.06
IUPAC Name1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10F3N3O5/c15-14(16,17)25-10-4-1-8(2-5-10)18-13(22)19-9-3-6-12(21)11(7-9)20(23)24/h1-7,21H,(H2,18,19,22)
InChIKeyYWJGHKKARXLWCK-UHFFFAOYSA-N
XLogP3.84
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethylsulfonyl)phenyl]urea
CID 54423870
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol
CID 159552146
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
4-(2,2-dichloro-1,1-difluoroethoxy)-2-nitrophenol
CID 154400652
2-(2,4-dimethyl-5-nitroanilino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 112799220
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678296
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
1-(3-chloro-4-hydroxyphenyl)-3-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 127053135
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methyl-4-nitrobenzoate
CID 8013523

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 69012561) is 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YWJGHKKARXLWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O5/c15-14(16,17)25-10-4-1-8(2-5-10)18-13(22)19-9-3-6-12(21)11(7-9)20(23)24/h1-7,21H,(H2,18,19,22).
What are the key properties of 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 357.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 69012561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).