[[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea

C11H11ClF3N3O2 — CID 91567741

IUPAC[[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea
SMILESNC(=O)NN=C(CCl)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3N3O2/c12-5-8(17-18-10(16)19)6-20-9-3-1-2-7(4-9)11(13,14)15/h1-4H,5-6H2,(H3,16,18,19)
InChIKeyLQFAZLGOHPIAAK-UHFFFAOYSA-N
MW309.68 g/mol
LogP2.35
Rot. Bonds5

About [[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea

[[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea (PubChem CID 91567741) has the molecular formula C11H11ClF3N3O2 and a molecular weight of 309.68 g/mol. Its IUPAC name is [[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea.

Molecular Properties

Compound Name[[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea
PubChem CID91567741
Molecular FormulaC11H11ClF3N3O2
Molecular Weight309.68 g/mol
Exact Mass309.05
IUPAC Name[[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea
SMILESNC(=O)NN=C(CCl)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3N3O2/c12-5-8(17-18-10(16)19)6-20-9-3-1-2-7(4-9)11(13,14)15/h1-4H,5-6H2,(H3,16,18,19)
InChIKeyLQFAZLGOHPIAAK-UHFFFAOYSA-N
XLogP2.35
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 87404421
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenoxy]acetamide;hydrochloride
CID 119405880
3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]benzamide
CID 18084407
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 135683233
2-[3-(trifluoromethyl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 100757803
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 1471533
2-(4-iodophenoxy)-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]acetohydrazide
CID 4844211
N-(2-amino-2-ethylbutyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 119640750
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861

Frequently Asked Questions

What is the IUPAC name of [[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea?
The IUPAC name of [[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea (CID 91567741) is [[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea.
What is the SMILES notation for [[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea?
The canonical SMILES for [[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea is NC(=O)NN=C(CCl)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of [[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea?
The InChIKey is LQFAZLGOHPIAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O2/c12-5-8(17-18-10(16)19)6-20-9-3-1-2-7(4-9)11(13,14)15/h1-4H,5-6H2,(H3,16,18,19).
What are the key properties of [[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea?
[[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea has a molecular weight of 309.68 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-chloro-3-[3-(trifluoromethyl)phenoxy]propan-2-ylidene]amino]urea is sourced from PubChem (CID 91567741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).