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

C15H9ClF6N2O2 — CID 10250297

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(Cl)ccc1O
InChIInChI=1S/C15H9ClF6N2O2/c16-9-1-2-12(25)11(6-9)24-13(26)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,25H,(H2,23,24,26)
InChIKeyFWXPMMJLUSURGW-UHFFFAOYSA-N
MW398.69 g/mol
LogP5.73
Rot. Bonds2

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea (PubChem CID 10250297) has the molecular formula C15H9ClF6N2O2 and a molecular weight of 398.69 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea
PubChem CID10250297
Molecular FormulaC15H9ClF6N2O2
Molecular Weight398.69 g/mol
Exact Mass398.03
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(Cl)ccc1O
InChIInChI=1S/C15H9ClF6N2O2/c16-9-1-2-12(25)11(6-9)24-13(26)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,25H,(H2,23,24,26)
InChIKeyFWXPMMJLUSURGW-UHFFFAOYSA-N
XLogP5.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.69
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea (CID 10250297) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(Cl)ccc1O.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea?
The InChIKey is FWXPMMJLUSURGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF6N2O2/c16-9-1-2-12(25)11(6-9)24-13(26)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,25H,(H2,23,24,26).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea has a molecular weight of 398.69 g/mol, XLogP of 5.73, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(5-chloro-2-hydroxyphenyl)urea is sourced from PubChem (CID 10250297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).