3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide

C11H15ClFN3O — CID 114267018

IUPAC3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCCCF)c(Cl)c1
InChIInChI=1S/C11H15ClFN3O/c12-10-6-8(11(14)16-17)2-3-9(10)7-15-5-1-4-13/h2-3,6,15,17H,1,4-5,7H2,(H2,14,16)
InChIKeyYQVBQVLKDOMYFJ-UHFFFAOYSA-N
MW259.71 g/mol
LogP1.88
Rot. Bonds6

About 3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide

3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 114267018) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID114267018
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Name3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCCCF)c(Cl)c1
InChIInChI=1S/C11H15ClFN3O/c12-10-6-8(11(14)16-17)2-3-9(10)7-15-5-1-4-13/h2-3,6,15,17H,1,4-5,7H2,(H2,14,16)
InChIKeyYQVBQVLKDOMYFJ-UHFFFAOYSA-N
XLogP1.88
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.88
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

4-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]butanamide
CID 102667101
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
5-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]pentanamide
CID 106237572
3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
CID 106136322
3-chloro-N'-hydroxy-4-[(4-propan-2-yloxybutylamino)methyl]benzenecarboximidamide
CID 106011956
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
CID 102667052
3-chloro-N'-hydroxy-4-[(prop-2-enylamino)methyl]benzenecarboximidamide
CID 102666967
N-[(2,4-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733095
3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide
CID 102667284
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide
CID 102667236

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 114267018) is 3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(CNCCCF)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is YQVBQVLKDOMYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3O/c12-10-6-8(11(14)16-17)2-3-9(10)7-15-5-1-4-13/h2-3,6,15,17H,1,4-5,7H2,(H2,14,16).
What are the key properties of 3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 259.71 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114267018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).