3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide

C11H12F3N3O4 — CID 103371015

IUPAC3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide
SMILES[H]/N=C(\N)C(COc1cc([N+](=O)[O-])ccc1OC)C(F)(F)F
InChIInChI=1S/C11H12F3N3O4/c1-20-8-3-2-6(17(18)19)4-9(8)21-5-7(10(15)16)11(12,13)14/h2-4,7H,5H2,1H3,(H3,15,16)
InChIKeyUKCMNAVMNOJQJJ-UHFFFAOYSA-N
MW307.23 g/mol
LogP2.10
Rot. Bonds6

About 3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide

3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide (PubChem CID 103371015) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide
PubChem CID103371015
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide
SMILES[H]/N=C(\N)C(COc1cc([N+](=O)[O-])ccc1OC)C(F)(F)F
InChIInChI=1S/C11H12F3N3O4/c1-20-8-3-2-6(17(18)19)4-9(8)21-5-7(10(15)16)11(12,13)14/h2-4,7H,5H2,1H3,(H3,15,16)
InChIKeyUKCMNAVMNOJQJJ-UHFFFAOYSA-N
XLogP2.10
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103371050
2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 107500060
2-[(3,5-dimethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103370996
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
1-(2,6-difluorophenyl)-2-(2-methoxy-5-nitrophenoxy)ethanol
CID 109415235
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
N'-hydroxy-4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 77062541
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
2-(2-bromo-3,3,3-trifluoropropoxy)-1-methyl-4-nitrobenzene
CID 64756901
4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide (CID 103371015) is 3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide is [H]/N=C(\N)C(COc1cc([N+](=O)[O-])ccc1OC)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide?
The InChIKey is UKCMNAVMNOJQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c1-20-8-3-2-6(17(18)19)4-9(8)21-5-7(10(15)16)11(12,13)14/h2-4,7H,5H2,1H3,(H3,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide?
3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide has a molecular weight of 307.23 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide is sourced from PubChem (CID 103371015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).