3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide

C11H12F4N2O2 — CID 82955096

IUPAC3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(COCCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H12F4N2O2/c12-9-5-7(10(16)17-18)1-2-8(9)6-19-4-3-11(13,14)15/h1-2,5,18H,3-4,6H2,(H2,16,17)
InChIKeyOQKGXFCMGPIPFV-UHFFFAOYSA-N
MW280.22 g/mol
LogP2.39
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide (PubChem CID 82955096) has the molecular formula C11H12F4N2O2 and a molecular weight of 280.22 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
PubChem CID82955096
Molecular FormulaC11H12F4N2O2
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC Name3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(COCCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H12F4N2O2/c12-9-5-7(10(16)17-18)1-2-8(9)6-19-4-3-11(13,14)15/h1-2,5,18H,3-4,6H2,(H2,16,17)
InChIKeyOQKGXFCMGPIPFV-UHFFFAOYSA-N
XLogP2.39
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N'-hydroxy-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide
CID 24708972
4-(2,2-difluoroethoxymethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 82005290
4-[(4-bromophenyl)methoxymethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 82805765
4-[(3-bromophenyl)methoxymethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 82806150
3-fluoro-N'-hydroxy-4-(2-methylbutan-2-yloxymethyl)benzenecarboximidamide
CID 43128405
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-(phenoxymethyl)benzenecarboximidamide
CID 24708255
3-fluoro-N'-hydroxy-4-(2-methylpentoxymethyl)benzenecarboximidamide
CID 103283920
[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82955917
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
4-[(3,4-difluorophenoxy)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43554799
N'-hydroxy-4-[2-(3,3,3-trifluoropropoxy)ethoxy]benzenecarboximidamide
CID 82954695

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide (CID 82955096) is 3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide is N/C(=N/O)c1ccc(COCCC(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide?
The InChIKey is OQKGXFCMGPIPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2/c12-9-5-7(10(16)17-18)1-2-8(9)6-19-4-3-11(13,14)15/h1-2,5,18H,3-4,6H2,(H2,16,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide has a molecular weight of 280.22 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 82955096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).