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

C10H8Cl2F3N3O3 — CID 107500060

IUPAC2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H8Cl2F3N3O3/c11-5-1-7(18(19)20)8(2-6(5)12)21-3-4(9(16)17)10(13,14)15/h1-2,4H,3H2,(H3,16,17)
InChIKeyNLGZTUDELROYLA-UHFFFAOYSA-N
MW346.09 g/mol
LogP3.39
Rot. Bonds5

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

2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 107500060) has the molecular formula C10H8Cl2F3N3O3 and a molecular weight of 346.09 g/mol. Its IUPAC name is 2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID107500060
Molecular FormulaC10H8Cl2F3N3O3
Molecular Weight346.09 g/mol
Exact Mass344.99
IUPAC Name2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C10H8Cl2F3N3O3/c11-5-1-7(18(19)20)8(2-6(5)12)21-3-4(9(16)17)10(13,14)15/h1-2,4H,3H2,(H3,16,17)
InChIKeyNLGZTUDELROYLA-UHFFFAOYSA-N
XLogP3.39
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.09
LogP ≤ 53.39
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-[(2,5-difluoro-4-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103371050
3,3,3-trifluoro-2-[(2-methoxy-5-nitrophenoxy)methyl]propanimidamide
CID 103371015
2-[(5-bromo-2-chlorophenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103371058
2-[(3,5-dimethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide
CID 103370996
2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide
CID 112756919
4-(4,5-dichloro-2-nitrophenoxy)benzenecarboximidamide
CID 107500011
2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372356
3-(4,5-dichloro-2-nitrophenoxy)propanal
CID 107500535
2-methyl-3-(2-nitrophenoxy)propanimidamide
CID 114995802
2-(4,5-dichloro-2-nitrophenoxy)pyrimidine-4-carboximidamide
CID 107551290
2-amino-3-(2-chloro-5-fluoro-4-nitrophenoxy)propanamide
CID 114280424

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide (CID 107500060) is 2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(COc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is NLGZTUDELROYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F3N3O3/c11-5-1-7(18(19)20)8(2-6(5)12)21-3-4(9(16)17)10(13,14)15/h1-2,4H,3H2,(H3,16,17).
What are the key properties of 2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide?
2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 346.09 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloro-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 107500060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).