(1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea

C14H12Cl2F3N3O3 — CID 88953041

IUPAC(1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea
SMILESCC(/C=C(\N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl)=N\C(=O)NCC=O
InChIInChI=1S/C14H12Cl2F3N3O3/c1-7(22-13(24)21-2-3-23)4-11(20)25-12-9(15)5-8(6-10(12)16)14(17,18)19/h3-6H,2,20H2,1H3,(H,21,24)/b11-4+,22-7+
InChIKeyYBRQMOREYZOUMT-VVLHVPFLSA-N
MW398.17 g/mol
LogP3.56
Rot. Bonds5

About (1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea

(1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea (PubChem CID 88953041) has the molecular formula C14H12Cl2F3N3O3 and a molecular weight of 398.17 g/mol. Its IUPAC name is (1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea.

Molecular Properties

Compound Name(1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea
PubChem CID88953041
Molecular FormulaC14H12Cl2F3N3O3
Molecular Weight398.17 g/mol
Exact Mass397.02
IUPAC Name(1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea
SMILESCC(/C=C(\N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl)=N\C(=O)NCC=O
InChIInChI=1S/C14H12Cl2F3N3O3/c1-7(22-13(24)21-2-3-23)4-11(20)25-12-9(15)5-8(6-10(12)16)14(17,18)19/h3-6H,2,20H2,1H3,(H,21,24)/b11-4+,22-7+
InChIKeyYBRQMOREYZOUMT-VVLHVPFLSA-N
XLogP3.56
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea
CID 162549236
chloroethane;[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-hydrazinylideneacetate
CID 157203688
1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea
CID 153099836
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide
CID 160743134
[(Z)-3-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide
CID 163588218
2-chloro-1-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-3-iminoprop-1-en-1-amine
CID 173471874
1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea
CID 162561944
N-[3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830904
diaminomethylidene-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylazanium
CID 6977612
[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
N-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466014
methyl 3-[N-amino-2,6-dichloro-4-(trifluoromethyl)anilino]prop-2-enoate
CID 54469910

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea?
The IUPAC name of (1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea (CID 88953041) is (1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea.
What is the SMILES notation for (1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea?
The canonical SMILES for (1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea is CC(/C=C(\N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl)=N\C(=O)NCC=O.
What is the InChIKey of (1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea?
The InChIKey is YBRQMOREYZOUMT-VVLHVPFLSA-N. The full InChI is InChI=1S/C14H12Cl2F3N3O3/c1-7(22-13(24)21-2-3-23)4-11(20)25-12-9(15)5-8(6-10(12)16)14(17,18)19/h3-6H,2,20H2,1H3,(H,21,24)/b11-4+,22-7+.
What are the key properties of (1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea?
(1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea has a molecular weight of 398.17 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea is sourced from PubChem (CID 88953041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).