1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea

C15H9ClF6N2O2 — CID 19433222

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(O)c(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF6N2O2/c16-11-3-1-7(5-9(11)14(17,18)19)23-13(26)24-8-2-4-12(25)10(6-8)15(20,21)22/h1-6,25H,(H2,23,24,26)
InChIKeyHKUMVIXHPAFTCJ-UHFFFAOYSA-N
MW398.69 g/mol
LogP5.73
Rot. Bonds2

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 19433222) has the molecular formula C15H9ClF6N2O2 and a molecular weight of 398.69 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
PubChem CID19433222
Molecular FormulaC15H9ClF6N2O2
Molecular Weight398.69 g/mol
Exact Mass398.03
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(O)c(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF6N2O2/c16-11-3-1-7(5-9(11)14(17,18)19)23-13(26)24-8-2-4-12(25)10(6-8)15(20,21)22/h1-6,25H,(H2,23,24,26)
InChIKeyHKUMVIXHPAFTCJ-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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 19433217
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-(5-bromofuran-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 108872890

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea (CID 19433222) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(O)c(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is HKUMVIXHPAFTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF6N2O2/c16-11-3-1-7(5-9(11)14(17,18)19)23-13(26)24-8-2-4-12(25)10(6-8)15(20,21)22/h1-6,25H,(H2,23,24,26).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19433222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).