2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide

C10H8F5N3O3 — CID 103371050

IUPAC2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1cc(F)c([N+](=O)[O-])cc1F)C(F)(F)F
InChIInChI=1S/C10H8F5N3O3/c11-5-2-8(6(12)1-7(5)18(19)20)21-3-4(9(16)17)10(13,14)15/h1-2,4H,3H2,(H3,16,17)
InChIKeyLUUFNEWXMIDQKB-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.37
Rot. Bonds5

About 2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide

2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103371050) has the molecular formula C10H8F5N3O3 and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103371050
Molecular FormulaC10H8F5N3O3
Molecular Weight313.18 g/mol
Exact Mass313.05
IUPAC Name2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1cc(F)c([N+](=O)[O-])cc1F)C(F)(F)F
InChIInChI=1S/C10H8F5N3O3/c11-5-2-8(6(12)1-7(5)18(19)20)21-3-4(9(16)17)10(13,14)15/h1-2,4H,3H2,(H3,16,17)
InChIKeyLUUFNEWXMIDQKB-UHFFFAOYSA-N
XLogP2.37
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.37
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

3,3,3-trifluoro-2-[(5-fluoro-2-nitrophenoxy)methyl]propanimidamide
CID 103371013
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
2-(2,5-difluoro-4-nitrophenoxy)butanimidamide
CID 55217610
5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide
CID 65258662
ethyl 2-amino-3-(2,5-difluoro-4-nitrophenoxy)propanoate
CID 63598668
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
2-(cyclopropylamino)-3-(2,5-difluoro-4-nitrophenoxy)propanamide
CID 63599204
2-[(3,5-dimethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103370996
2-(2,5-difluoro-4-nitrophenoxy)pyridine-3-carboximidamide
CID 63599016
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
CID 63597608
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide (CID 103371050) is 2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(COc1cc(F)c([N+](=O)[O-])cc1F)C(F)(F)F.
What is the InChIKey of 2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is LUUFNEWXMIDQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5N3O3/c11-5-2-8(6(12)1-7(5)18(19)20)21-3-4(9(16)17)10(13,14)15/h1-2,4H,3H2,(H3,16,17).
What are the key properties of 2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 313.18 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103371050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).