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

C10H9F4N3O3 — CID 103371013

IUPAC3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide
SMILES[H]/N=C(\N)C(COc1cc(F)ccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H9F4N3O3/c11-5-1-2-7(17(18)19)8(3-5)20-4-6(9(15)16)10(12,13)14/h1-3,6H,4H2,(H3,15,16)
InChIKeyJVNDUWIXDUPKDI-UHFFFAOYSA-N
MW295.19 g/mol
LogP2.23
Rot. Bonds5

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

3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide (PubChem CID 103371013) has the molecular formula C10H9F4N3O3 and a molecular weight of 295.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide
PubChem CID103371013
Molecular FormulaC10H9F4N3O3
Molecular Weight295.19 g/mol
Exact Mass295.06
IUPAC Name3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide
SMILES[H]/N=C(\N)C(COc1cc(F)ccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H9F4N3O3/c11-5-1-2-7(17(18)19)8(3-5)20-4-6(9(15)16)10(12,13)14/h1-3,6H,4H2,(H3,15,16)
InChIKeyJVNDUWIXDUPKDI-UHFFFAOYSA-N
XLogP2.23
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide
CID 103371015
4-(5-fluoro-2-nitrophenoxy)-2,2-dimethylbutanimidamide
CID 65251842
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
2-methyl-3-(2-nitrophenoxy)propanimidamide
CID 114995802
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103371058
4-fluoro-2-nitrobenzenecarboximidamide
CID 53404311
4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene
CID 14453328
1-[(5-fluoro-2-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213300

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide (CID 103371013) is 3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide is [H]/N=C(\N)C(COc1cc(F)ccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide?
The InChIKey is JVNDUWIXDUPKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O3/c11-5-1-2-7(17(18)19)8(3-5)20-4-6(9(15)16)10(12,13)14/h1-3,6H,4H2,(H3,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide?
3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide has a molecular weight of 295.19 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide is sourced from PubChem (CID 103371013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).