1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C16H8Cl2F6N2O4 — CID 2160806

IUPAC1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C16H8Cl2F6N2O4/c17-9-5-11-12(6-10(9)18)30-15(29-11,14(19,20)21)26-13(27)25-7-1-3-8(4-2-7)28-16(22,23)24/h1-6H,(H2,25,26,27)
InChIKeyIVCVGXLPXBKHFF-UHFFFAOYSA-N
MW477.14 g/mol
LogP5.70
Rot. Bonds3

About 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2160806) has the molecular formula C16H8Cl2F6N2O4 and a molecular weight of 477.14 g/mol. Its IUPAC name is 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2160806
Molecular FormulaC16H8Cl2F6N2O4
Molecular Weight477.14 g/mol
Exact Mass475.98
IUPAC Name1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C16H8Cl2F6N2O4/c17-9-5-11-12(6-10(9)18)30-15(29-11,14(19,20)21)26-13(27)25-7-1-3-8(4-2-7)28-16(22,23)24/h1-6H,(H2,25,26,27)
InChIKeyIVCVGXLPXBKHFF-UHFFFAOYSA-N
XLogP5.70
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.14
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 2160806) is 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1.
What is the InChIKey of 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is IVCVGXLPXBKHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F6N2O4/c17-9-5-11-12(6-10(9)18)30-15(29-11,14(19,20)21)26-13(27)25-7-1-3-8(4-2-7)28-16(22,23)24/h1-6H,(H2,25,26,27).
What are the key properties of 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 477.14 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2160806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).