1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea

C13H14ClF3N2O4 — CID 3245813

IUPAC1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea
SMILESCOCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C13H14ClF3N2O4/c1-7(6-21-2)18-11(20)19-13(12(15,16)17)22-9-4-3-8(14)5-10(9)23-13/h3-5,7H,6H2,1-2H3,(H2,18,19,20)
InChIKeyHZCHKJSROOTQJN-UHFFFAOYSA-N
MW354.71 g/mol
LogP2.66
Rot. Bonds4

About 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea

1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea (PubChem CID 3245813) has the molecular formula C13H14ClF3N2O4 and a molecular weight of 354.71 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea
PubChem CID3245813
Molecular FormulaC13H14ClF3N2O4
Molecular Weight354.71 g/mol
Exact Mass354.06
IUPAC Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea
SMILESCOCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C13H14ClF3N2O4/c1-7(6-21-2)18-11(20)19-13(12(15,16)17)22-9-4-3-8(14)5-10(9)23-13/h3-5,7H,6H2,1-2H3,(H2,18,19,20)
InChIKeyHZCHKJSROOTQJN-UHFFFAOYSA-N
XLogP2.66
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.71
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea?
The IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea (CID 3245813) is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea is COCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea?
The InChIKey is HZCHKJSROOTQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O4/c1-7(6-21-2)18-11(20)19-13(12(15,16)17)22-9-4-3-8(14)5-10(9)23-13/h3-5,7H,6H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea?
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea has a molecular weight of 354.71 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(1-methoxypropan-2-yl)urea is sourced from PubChem (CID 3245813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).