1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea

C15H17ClF3N3O4 — CID 3000005

IUPAC1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C15H17ClF3N3O4/c16-10-1-2-11-12(9-10)26-15(25-11,14(17,18)19)21-13(23)20-3-4-22-5-7-24-8-6-22/h1-2,9H,3-8H2,(H2,20,21,23)
InChIKeyPUOCBSFTZJMQPP-UHFFFAOYSA-N
MW395.77 g/mol
LogP1.96
Rot. Bonds4

About 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea

1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 3000005) has the molecular formula C15H17ClF3N3O4 and a molecular weight of 395.77 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID3000005
Molecular FormulaC15H17ClF3N3O4
Molecular Weight395.77 g/mol
Exact Mass395.09
IUPAC Name1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESO=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C15H17ClF3N3O4/c16-10-1-2-11-12(9-10)26-15(25-11,14(17,18)19)21-13(23)20-3-4-22-5-7-24-8-6-22/h1-2,9H,3-8H2,(H2,20,21,23)
InChIKeyPUOCBSFTZJMQPP-UHFFFAOYSA-N
XLogP1.96
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea (CID 3000005) is 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea is O=C(NCCN1CCOCC1)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is PUOCBSFTZJMQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O4/c16-10-1-2-11-12(9-10)26-15(25-11,14(17,18)19)21-13(23)20-3-4-22-5-7-24-8-6-22/h1-2,9H,3-8H2,(H2,20,21,23).
What are the key properties of 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 395.77 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 3000005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).