N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide

C14H20F3N3O3 — CID 58861169

IUPACN'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide
SMILESCOCCN(CCOC)c1ccc(/N=C/NO)cc1C(F)(F)F
InChIInChI=1S/C14H20F3N3O3/c1-22-7-5-20(6-8-23-2)13-4-3-11(18-10-19-21)9-12(13)14(15,16)17/h3-4,9-10,21H,5-8H2,1-2H3,(H,18,19)
InChIKeyYQGHNIIRTUCJNO-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.44
Rot. Bonds9

About N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide

N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide (PubChem CID 58861169) has the molecular formula C14H20F3N3O3 and a molecular weight of 335.33 g/mol. Its IUPAC name is N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide.

Molecular Properties

Compound NameN'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide
PubChem CID58861169
Molecular FormulaC14H20F3N3O3
Molecular Weight335.33 g/mol
Exact Mass335.15
IUPAC NameN'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide
SMILESCOCCN(CCOC)c1ccc(/N=C/NO)cc1C(F)(F)F
InChIInChI=1S/C14H20F3N3O3/c1-22-7-5-20(6-8-23-2)13-4-3-11(18-10-19-21)9-12(13)14(15,16)17/h3-4,9-10,21H,5-8H2,1-2H3,(H,18,19)
InChIKeyYQGHNIIRTUCJNO-UHFFFAOYSA-N
XLogP2.44
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide?
The IUPAC name of N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide (CID 58861169) is N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide.
What is the SMILES notation for N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide?
The canonical SMILES for N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide is COCCN(CCOC)c1ccc(/N=C/NO)cc1C(F)(F)F.
What is the InChIKey of N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide?
The InChIKey is YQGHNIIRTUCJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O3/c1-22-7-5-20(6-8-23-2)13-4-3-11(18-10-19-21)9-12(13)14(15,16)17/h3-4,9-10,21H,5-8H2,1-2H3,(H,18,19).
What are the key properties of N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide?
N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide has a molecular weight of 335.33 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[bis(2-methoxyethyl)amino]-3-(trifluoromethyl)phenyl]-N-hydroxymethanimidamide is sourced from PubChem (CID 58861169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).