5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide

C11H13F4N3O — CID 77030935

IUPAC5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CNCCC(F)(F)F
InChIInChI=1S/C11H13F4N3O/c12-8-2-1-7(9(5-8)10(16)18-19)6-17-4-3-11(13,14)15/h1-2,5,17,19H,3-4,6H2,(H2,16,18)
InChIKeySNIXBMMJPZQMRY-UHFFFAOYSA-N
MW279.24 g/mol
LogP1.96
Rot. Bonds5

About 5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide (PubChem CID 77030935) has the molecular formula C11H13F4N3O and a molecular weight of 279.24 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
PubChem CID77030935
Molecular FormulaC11H13F4N3O
Molecular Weight279.24 g/mol
Exact Mass279.10
IUPAC Name5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CNCCC(F)(F)F
InChIInChI=1S/C11H13F4N3O/c12-8-2-1-7(9(5-8)10(16)18-19)6-17-4-3-11(13,14)15/h1-2,5,17,19H,3-4,6H2,(H2,16,18)
InChIKeySNIXBMMJPZQMRY-UHFFFAOYSA-N
XLogP1.96
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 51.96
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-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
CID 115520038
N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030623
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
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
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
2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028971
2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide
CID 77027983

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide (CID 77030935) is 5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide is NC(=NO)c1cc(F)ccc1CNCCC(F)(F)F.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide?
The InChIKey is SNIXBMMJPZQMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N3O/c12-8-2-1-7(9(5-8)10(16)18-19)6-17-4-3-11(13,14)15/h1-2,5,17,19H,3-4,6H2,(H2,16,18).
What are the key properties of 5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide has a molecular weight of 279.24 g/mol, XLogP of 1.96, 5 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-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77030935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).