1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea

C14H8F6N2O — CID 71568397

IUPAC1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H8F6N2O/c15-10-5-9(6-11(16)12(10)17)22-13(23)21-8-3-1-7(2-4-8)14(18,19)20/h1-6H,(H2,21,22,23)
InChIKeySLPPBGYTIOUJPS-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.77
Rot. Bonds2

About 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea

1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea (PubChem CID 71568397) has the molecular formula C14H8F6N2O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
PubChem CID71568397
Molecular FormulaC14H8F6N2O
Molecular Weight334.22 g/mol
Exact Mass334.05
IUPAC Name1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H8F6N2O/c15-10-5-9(6-11(16)12(10)17)22-13(23)21-8-3-1-7(2-4-8)14(18,19)20/h1-6H,(H2,21,22,23)
InChIKeySLPPBGYTIOUJPS-UHFFFAOYSA-N
XLogP4.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea (CID 71568397) is 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is SLPPBGYTIOUJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N2O/c15-10-5-9(6-11(16)12(10)17)22-13(23)21-8-3-1-7(2-4-8)14(18,19)20/h1-6H,(H2,21,22,23).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea?
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 334.22 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 71568397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).