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

C14H12Cl2FN3O — CID 102667229

IUPAC3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNc2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C14H12Cl2FN3O/c15-11-4-3-10(6-13(11)17)19-7-9-2-1-8(5-12(9)16)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeySCKFOUKRUJCWOJ-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.84
Rot. Bonds4

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

3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 102667229) has the molecular formula C14H12Cl2FN3O and a molecular weight of 328.17 g/mol. Its IUPAC name is 3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID102667229
Molecular FormulaC14H12Cl2FN3O
Molecular Weight328.17 g/mol
Exact Mass327.03
IUPAC Name3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNc2ccc(Cl)c(F)c2)c(Cl)c1
InChIInChI=1S/C14H12Cl2FN3O/c15-11-4-3-10(6-13(11)17)19-7-9-2-1-8(5-12(9)16)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20)
InChIKeySCKFOUKRUJCWOJ-UHFFFAOYSA-N
XLogP3.84
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.84
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

3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667127
3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667041
3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide
CID 102667062
4-[(3,4-dichloroanilino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482665
3-chloro-4-[(4-chloro-2-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107635883
4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029354
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
3-chloro-4-[(3-fluoropropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114267018
3-chloro-4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606986
4-[(4-chloro-3-fluoroanilino)methyl]benzene-1,3-diol
CID 43721464
2-[(4-chloro-3-fluoroanilino)methyl]phenol
CID 4913246

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 102667229) is 3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(CNc2ccc(Cl)c(F)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is SCKFOUKRUJCWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FN3O/c15-11-4-3-10(6-13(11)17)19-7-9-2-1-8(5-12(9)16)14(18)20-21/h1-6,19,21H,7H2,(H2,18,20).
What are the key properties of 3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 328.17 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102667229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).