2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

C14H12ClF2N3O — CID 77028971

IUPAC2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CNc1ccc(F)cc1Cl
InChIInChI=1S/C14H12ClF2N3O/c15-12-6-10(17)3-4-13(12)19-7-8-1-2-9(16)5-11(8)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyYPHSHUHKNOKJSF-UHFFFAOYSA-N
MW311.72 g/mol
LogP3.32
Rot. Bonds4

About 2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77028971) has the molecular formula C14H12ClF2N3O and a molecular weight of 311.72 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77028971
Molecular FormulaC14H12ClF2N3O
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Name2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CNc1ccc(F)cc1Cl
InChIInChI=1S/C14H12ClF2N3O/c15-12-6-10(17)3-4-13(12)19-7-8-1-2-9(16)5-11(8)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeyYPHSHUHKNOKJSF-UHFFFAOYSA-N
XLogP3.32
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028556
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77027108
2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029143
5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030935
5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
CID 115520038
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005
2,4-dichloro-6-[(2-chloro-4-fluoroanilino)methyl]phenol
CID 29079835
2-[(2-chloroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026856
2-chloro-N-[(2-chlorophenyl)methyl]-4-fluoroaniline
CID 28878906
N-[(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoroaniline
CID 113470951

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77028971) is 2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cc(F)ccc1CNc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is YPHSHUHKNOKJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3O/c15-12-6-10(17)3-4-13(12)19-7-8-1-2-9(16)5-11(8)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20).
What are the key properties of 2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 311.72 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77028971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).