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

C16H18Cl2F3N3O4 — CID 162561944

IUPAC1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea
SMILESC/C(=C/C(N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl)NC(=O)NCC1OCCO1
InChIInChI=1S/C16H18Cl2F3N3O4/c1-8(24-15(25)23-7-13-26-2-3-27-13)4-12(22)28-14-10(17)5-9(6-11(14)18)16(19,20)21/h4-6,12-13H,2-3,7,22H2,1H3,(H2,23,24,25)/b8-4-
InChIKeyUPNRBGZFJODFJF-YWEYNIOJSA-N
MW444.24 g/mol
LogP3.25
Rot. Bonds6

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

1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea (PubChem CID 162561944) has the molecular formula C16H18Cl2F3N3O4 and a molecular weight of 444.24 g/mol. Its IUPAC name is 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea
PubChem CID162561944
Molecular FormulaC16H18Cl2F3N3O4
Molecular Weight444.24 g/mol
Exact Mass443.06
IUPAC Name1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea
SMILESC/C(=C/C(N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl)NC(=O)NCC1OCCO1
InChIInChI=1S/C16H18Cl2F3N3O4/c1-8(24-15(25)23-7-13-26-2-3-27-13)4-12(22)28-14-10(17)5-9(6-11(14)18)16(19,20)21/h4-6,12-13H,2-3,7,22H2,1H3,(H2,23,24,25)/b8-4-
InChIKeyUPNRBGZFJODFJF-YWEYNIOJSA-N
XLogP3.25
TPSA94.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-(1,3-dioxolan-2-ylmethyl)urea?
The IUPAC name of 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) is 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea is C/C(=C/C(N)Oc1c(Cl)cc(C(F)(F)F)cc1Cl)NC(=O)NCC1OCCO1.
What is the InChIKey of 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea?
The InChIKey is UPNRBGZFJODFJF-YWEYNIOJSA-N. The full InChI is InChI=1S/C16H18Cl2F3N3O4/c1-8(24-15(25)23-7-13-26-2-3-27-13)4-12(22)28-14-10(17)5-9(6-11(14)18)16(19,20)21/h4-6,12-13H,2-3,7,22H2,1H3,(H2,23,24,25)/b8-4-.
What are the key properties of 1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea?
1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea has a molecular weight of 444.24 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-(1,3-dioxolan-2-ylmethyl)urea is sourced from PubChem (CID 162561944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).