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

C14H16Cl2F3N3O2 — CID 153099836

IUPAC1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea
SMILESCCNC(=O)N/C(C)=C\C(N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H16Cl2F3N3O2/c1-3-21-13(23)22-7(2)4-11(20)24-12-9(15)5-8(6-10(12)16)14(17,18)19/h4-6,11H,3,20H2,1-2H3,(H2,21,22,23)/b7-4-
InChIKeyVQVNMOYWHOZLRB-DAXSKMNVSA-N
MW386.20 g/mol
LogP3.90
Rot. Bonds5

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

1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea (PubChem CID 153099836) has the molecular formula C14H16Cl2F3N3O2 and a molecular weight of 386.20 g/mol. Its IUPAC name is 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea
PubChem CID153099836
Molecular FormulaC14H16Cl2F3N3O2
Molecular Weight386.20 g/mol
Exact Mass385.06
IUPAC Name1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea
SMILESCCNC(=O)N/C(C)=C\C(N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H16Cl2F3N3O2/c1-3-21-13(23)22-7(2)4-11(20)24-12-9(15)5-8(6-10(12)16)14(17,18)19/h4-6,11H,3,20H2,1-2H3,(H2,21,22,23)/b7-4-
InChIKeyVQVNMOYWHOZLRB-DAXSKMNVSA-N
XLogP3.90
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-oxoethyl)urea
CID 162549236
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
[(Z)-3-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide
CID 163588218
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
chloroethane;[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-hydrazinylideneacetate
CID 157203688
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2484296
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
N'-[[2,6-dichloro-4-(trifluoromethyl)phenyl]methyl]-N-ethyl-2,2-dimethylpropanimidamide
CID 159253180
ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate
CID 170885231
(1E)-1-[(E)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-3-en-2-ylidene]-3-(2-oxoethyl)urea
CID 88953041
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
N-[3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830904

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-ethylurea?
The IUPAC name of 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea (CID 153099836) is 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea?
The canonical SMILES for 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea is CCNC(=O)N/C(C)=C\C(N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea?
The InChIKey is VQVNMOYWHOZLRB-DAXSKMNVSA-N. The full InChI is InChI=1S/C14H16Cl2F3N3O2/c1-3-21-13(23)22-7(2)4-11(20)24-12-9(15)5-8(6-10(12)16)14(17,18)19/h4-6,11H,3,20H2,1-2H3,(H2,21,22,23)/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-ethylurea?
1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-ethylurea has a molecular weight of 386.20 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 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-ethylurea is sourced from PubChem (CID 153099836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).