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

C17H13Cl2F3N2O4 — CID 2160807

IUPAC1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)cc1
InChIInChI=1S/C17H13Cl2F3N2O4/c1-2-26-10-5-3-9(4-6-10)23-15(25)24-17(16(20,21)22)27-13-7-11(18)12(19)8-14(13)28-17/h3-8H,2H2,1H3,(H2,23,24,25)
InChIKeyURQGKIKXLWXLLF-UHFFFAOYSA-N
MW437.20 g/mol
LogP5.20
Rot. Bonds4

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

1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea (PubChem CID 2160807) has the molecular formula C17H13Cl2F3N2O4 and a molecular weight of 437.20 g/mol. Its IUPAC name is 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea
PubChem CID2160807
Molecular FormulaC17H13Cl2F3N2O4
Molecular Weight437.20 g/mol
Exact Mass436.02
IUPAC Name1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)cc1
InChIInChI=1S/C17H13Cl2F3N2O4/c1-2-26-10-5-3-9(4-6-10)23-15(25)24-17(16(20,21)22)27-13-7-11(18)12(19)8-14(13)28-17/h3-8H,2H2,1H3,(H2,23,24,25)
InChIKeyURQGKIKXLWXLLF-UHFFFAOYSA-N
XLogP5.20
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.20
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2160806
butyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoylamino]benzoate
CID 2160701
1-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-(4-methoxyphenyl)urea
CID 1242923
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354
(3-methoxyphenyl) N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 580258
4-[(4-ethoxyphenyl)carbamoylamino]benzoic acid
CID 108874268
1-(3-chloro-4-methylphenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890615
2-chloro-N-[(4-ethoxyphenyl)carbamoyl]acetamide
CID 12585306
1-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890719
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)urea;1-(4-ethoxyphenyl)-3-phenylurea
CID 69341761
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 944908
1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 1179235

Frequently Asked Questions

What is the IUPAC name of 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea (CID 2160807) is 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)NC2(C(F)(F)F)Oc3cc(Cl)c(Cl)cc3O2)cc1.
What is the InChIKey of 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea?
The InChIKey is URQGKIKXLWXLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O4/c1-2-26-10-5-3-9(4-6-10)23-15(25)24-17(16(20,21)22)27-13-7-11(18)12(19)8-14(13)28-17/h3-8H,2H2,1H3,(H2,23,24,25).
What are the key properties of 1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea?
1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(4-ethoxyphenyl)urea has a molecular weight of 437.20 g/mol, XLogP of 5.20, 4 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-ethoxyphenyl)urea is sourced from PubChem (CID 2160807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).