1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea

C17H13F7N2O3 — CID 3679708

IUPAC1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C17H13F7N2O3/c18-10-1-3-11(4-2-10)25-15(27)26-12-5-13(28-8-16(19,20)21)7-14(6-12)29-9-17(22,23)24/h1-7H,8-9H2,(H2,25,26,27)
InChIKeyFHLVPAUKSIYTGV-UHFFFAOYSA-N
MW426.29 g/mol
LogP5.35
Rot. Bonds6

About 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea

1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea (PubChem CID 3679708) has the molecular formula C17H13F7N2O3 and a molecular weight of 426.29 g/mol. Its IUPAC name is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea
PubChem CID3679708
Molecular FormulaC17H13F7N2O3
Molecular Weight426.29 g/mol
Exact Mass426.08
IUPAC Name1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1
InChIInChI=1S/C17H13F7N2O3/c18-10-1-3-11(4-2-10)25-15(27)26-12-5-13(28-8-16(19,20)21)7-14(6-12)29-9-17(22,23)24/h1-7H,8-9H2,(H2,25,26,27)
InChIKeyFHLVPAUKSIYTGV-UHFFFAOYSA-N
XLogP5.35
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.29
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea (CID 3679708) is 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is FHLVPAUKSIYTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F7N2O3/c18-10-1-3-11(4-2-10)25-15(27)26-12-5-13(28-8-16(19,20)21)7-14(6-12)29-9-17(22,23)24/h1-7H,8-9H2,(H2,25,26,27).
What are the key properties of 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea?
1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 426.29 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 3679708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).