5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide

C13H17F4N3O — CID 115520038

IUPAC5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)ccc1CNCCCCC(F)(F)F
InChIInChI=1S/C13H17F4N3O/c14-10-4-3-9(11(7-10)12(18)20-21)8-19-6-2-1-5-13(15,16)17/h3-4,7,19,21H,1-2,5-6,8H2,(H2,18,20)
InChIKeyXLTBGFUNOWGXDU-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.74
Rot. Bonds7

About 5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide (PubChem CID 115520038) has the molecular formula C13H17F4N3O and a molecular weight of 307.29 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
PubChem CID115520038
Molecular FormulaC13H17F4N3O
Molecular Weight307.29 g/mol
Exact Mass307.13
IUPAC Name5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cc(F)ccc1CNCCCCC(F)(F)F
InChIInChI=1S/C13H17F4N3O/c14-10-4-3-9(11(7-10)12(18)20-21)8-19-6-2-1-5-13(15,16)17/h3-4,7,19,21H,1-2,5-6,8H2,(H2,18,20)
InChIKeyXLTBGFUNOWGXDU-UHFFFAOYSA-N
XLogP2.74
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.74
H-Bond Donors ≤ 53
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

5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030935
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030623
2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028971
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005
2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77025739
4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
CID 113321749
2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77027108
5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 114100382
5-fluoro-N'-hydroxy-2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 77028697
5-fluoro-N'-hydroxy-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzenecarboximidamide
CID 106400213

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide (CID 115520038) is 5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide is N/C(=N/O)c1cc(F)ccc1CNCCCCC(F)(F)F.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide?
The InChIKey is XLTBGFUNOWGXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O/c14-10-4-3-9(11(7-10)12(18)20-21)8-19-6-2-1-5-13(15,16)17/h3-4,7,19,21H,1-2,5-6,8H2,(H2,18,20).
What are the key properties of 5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide has a molecular weight of 307.29 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 115520038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).