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

C14H14Cl2F3N3O3 — CID 162549236

IUPAC1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea
SMILESC/C(=C/C(N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl)NC(=O)NCC=O
InChIInChI=1S/C14H14Cl2F3N3O3/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/h3-6,11H,2,20H2,1H3,(H2,21,22,24)/b7-4-
InChIKeyRBNGSTKJVQBCAX-DAXSKMNVSA-N
MW400.18 g/mol
LogP3.08
Rot. Bonds6

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

1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea (PubChem CID 162549236) has the molecular formula C14H14Cl2F3N3O3 and a molecular weight of 400.18 g/mol. Its IUPAC name is 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea.

Molecular Properties

Compound Name1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea
PubChem CID162549236
Molecular FormulaC14H14Cl2F3N3O3
Molecular Weight400.18 g/mol
Exact Mass399.04
IUPAC Name1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea
SMILESC/C(=C/C(N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl)NC(=O)NCC=O
InChIInChI=1S/C14H14Cl2F3N3O3/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/h3-6,11H,2,20H2,1H3,(H2,21,22,24)/b7-4-
InChIKeyRBNGSTKJVQBCAX-DAXSKMNVSA-N
XLogP3.08
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-ethylurea
CID 153099836
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
(1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea
CID 88953041
[(Z)-3-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide
CID 163588218
chloroethane;[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-hydrazinylideneacetate
CID 157203688
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
2-amino-3-[2-chloro-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
CID 117455861
N-[3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830904
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-methyl-2-phenoxypropanamide
CID 70568807
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208
N-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466014
ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate
CID 170885231

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea?
The IUPAC name of 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea (CID 162549236) is 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea.
What is the SMILES notation for 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea?
The canonical SMILES for 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea is C/C(=C/C(N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl)NC(=O)NCC=O.
What is the InChIKey of 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea?
The InChIKey is RBNGSTKJVQBCAX-DAXSKMNVSA-N. The full InChI is InChI=1S/C14H14Cl2F3N3O3/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/h3-6,11H,2,20H2,1H3,(H2,21,22,24)/b7-4-.
What are the key properties of 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea?
1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea has a molecular weight of 400.18 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(2-oxoethyl)urea is sourced from PubChem (CID 162549236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).