2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide

C12H14ClF3N2O3 — CID 102724450

IUPAC2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(OCCCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O3/c13-10-6-8(2-3-9(10)11(17)18-19)21-5-1-4-20-7-12(14,15)16/h2-3,6,19H,1,4-5,7H2,(H2,17,18)
InChIKeyVMPQWUYHKCIMTK-UHFFFAOYSA-N
MW326.70 g/mol
LogP2.78
Rot. Bonds7

About 2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide

2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide (PubChem CID 102724450) has the molecular formula C12H14ClF3N2O3 and a molecular weight of 326.70 g/mol. Its IUPAC name is 2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
PubChem CID102724450
Molecular FormulaC12H14ClF3N2O3
Molecular Weight326.70 g/mol
Exact Mass326.06
IUPAC Name2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(OCCCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C12H14ClF3N2O3/c13-10-6-8(2-3-9(10)11(17)18-19)21-5-1-4-20-7-12(14,15)16/h2-3,6,19H,1,4-5,7H2,(H2,17,18)
InChIKeyVMPQWUYHKCIMTK-UHFFFAOYSA-N
XLogP2.78
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N'-hydroxy-2-(2,2,2-trifluoroethoxymethoxy)benzenecarboximidamide
CID 106705042
4-butoxy-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide
CID 43267718
2-chloro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N'-hydroxybenzenecarboximidamide
CID 102722285
2-chloro-N'-hydroxy-4-(2-piperidin-1-ylethoxy)benzenecarboximidamide
CID 76981662
2-chloro-4-[(2-fluorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 77013685
2-chloro-4-(difluoromethoxy)-N'-hydroxybenzenecarboximidamide
CID 102724409
2-chloro-N'-hydroxy-4-[(4-methoxyphenyl)methoxy]benzenecarboximidamide
CID 76981512
[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid
CID 65203771
2-chloro-N'-hydroxy-4-(thiophen-3-ylmethoxy)benzenecarboximidamide
CID 102724484
2-chloro-4-(4-chloro-3-fluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 82717050
4-chloro-N'-hydroxy-2-[3-(2-methoxyethoxy)propoxy]benzenecarboximidamide
CID 103402738
2-chloro-N'-hydroxy-4-pentan-3-yloxybenzenecarboximidamide
CID 102724420

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide (CID 102724450) is 2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide is N/C(=N/O)c1ccc(OCCCOCC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide?
The InChIKey is VMPQWUYHKCIMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O3/c13-10-6-8(2-3-9(10)11(17)18-19)21-5-1-4-20-7-12(14,15)16/h2-3,6,19H,1,4-5,7H2,(H2,17,18).
What are the key properties of 2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide?
2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide has a molecular weight of 326.70 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide is sourced from PubChem (CID 102724450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).