1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea

C15H10F6N2O3 — CID 10177784

IUPAC1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1O)Nc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C15H10F6N2O3/c16-14(17,18)7-1-3-11(24)9(5-7)22-13(26)23-10-6-8(15(19,20)21)2-4-12(10)25/h1-6,24-25H,(H2,22,23,26)
InChIKeyNJFVQMRYJZHGME-UHFFFAOYSA-N
MW380.24 g/mol
LogP4.78
Rot. Bonds2

About 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea

1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 10177784) has the molecular formula C15H10F6N2O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea
PubChem CID10177784
Molecular FormulaC15H10F6N2O3
Molecular Weight380.24 g/mol
Exact Mass380.06
IUPAC Name1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1O)Nc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C15H10F6N2O3/c16-14(17,18)7-1-3-11(24)9(5-7)22-13(26)23-10-6-8(15(19,20)21)2-4-12(10)25/h1-6,24-25H,(H2,22,23,26)
InChIKeyNJFVQMRYJZHGME-UHFFFAOYSA-N
XLogP4.78
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea (CID 10177784) is 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(C(F)(F)F)ccc1O)Nc1cc(C(F)(F)F)ccc1O.
What is the InChIKey of 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is NJFVQMRYJZHGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N2O3/c16-14(17,18)7-1-3-11(24)9(5-7)22-13(26)23-10-6-8(15(19,20)21)2-4-12(10)25/h1-6,24-25H,(H2,22,23,26).
What are the key properties of 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea?
1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 380.24 g/mol, XLogP of 4.78, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-hydroxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10177784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).